[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate

C61H58O8 — CID 59034791

IUPAC[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(OC(=O)C=Cc3ccc4c5c(ccc4c3)OCOc3ccc4cc(C=CC(=O)Oc6ccc(C=C7C(=O)[C@H](C(C)C)CC[C@H]7C)cc6)ccc4c3-5)cc2)C1=O
InChIInChI=1S/C61H58O8/c1-36(2)48-23-7-38(5)52(60(48)64)33-42-9-19-46(20-10-42)68-56(62)29-15-40-13-25-50-44(31-40)17-27-54-58(50)59-51-26-14-41(32-45(51)18-28-55(59)67-35-66-54)16-30-57(63)69-47-21-11-43(12-22-47)34-53-39(6)8-24-49(37(3)4)61(53)65/h9-22,25-34,36-39,48-49H,7-8,23-24,35H2,1-6H3/t38-,39-,48+,49+/m1/s1
InChIKeyZCVONOOGXWOTDY-RRQZYWFBSA-N
MW919.13 g/mol
LogP13.94
Rot. Bonds10

About [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate

[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate (PubChem CID 59034791) has the molecular formula C61H58O8 and a molecular weight of 919.13 g/mol. Its IUPAC name is [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate.

Molecular Properties

Compound Name[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
PubChem CID59034791
Molecular FormulaC61H58O8
Molecular Weight919.13 g/mol
Exact Mass918.41
IUPAC Name[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(OC(=O)C=Cc3ccc4c5c(ccc4c3)OCOc3ccc4cc(C=CC(=O)Oc6ccc(C=C7C(=O)[C@H](C(C)C)CC[C@H]7C)cc6)ccc4c3-5)cc2)C1=O
InChIInChI=1S/C61H58O8/c1-36(2)48-23-7-38(5)52(60(48)64)33-42-9-19-46(20-10-42)68-56(62)29-15-40-13-25-50-44(31-40)17-27-54-58(50)59-51-26-14-41(32-45(51)18-28-55(59)67-35-66-54)16-30-57(63)69-47-21-11-43(12-22-47)34-53-39(6)8-24-49(37(3)4)61(53)65/h9-22,25-34,36-39,48-49H,7-8,23-24,35H2,1-6H3/t38-,39-,48+,49+/m1/s1
InChIKeyZCVONOOGXWOTDY-RRQZYWFBSA-N
XLogP13.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate with MolForge

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Related Compounds

(4-methoxyphenyl) (E)-3-[27-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]-12,21-dioxahexacyclo[20.8.0.02,11.03,8.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,14,16,18,23,25(30),26,28-tridecaen-6-yl]prop-2-enoate
CID 162080516
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-20-[(E)-2-(4-methoxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 156516466
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate
CID 142377009
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate?
The IUPAC name of [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate (CID 59034791) is [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate.
What is the SMILES notation for [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate?
The canonical SMILES for [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate is CC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(OC(=O)C=Cc3ccc4c5c(ccc4c3)OCOc3ccc4cc(C=CC(=O)Oc6ccc(C=C7C(=O)[C@H](C(C)C)CC[C@H]7C)cc6)ccc4c3-5)cc2)C1=O.
What is the InChIKey of [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate?
The InChIKey is ZCVONOOGXWOTDY-RRQZYWFBSA-N. The full InChI is InChI=1S/C61H58O8/c1-36(2)48-23-7-38(5)52(60(48)64)33-42-9-19-46(20-10-42)68-56(62)29-15-40-13-25-50-44(31-40)17-27-54-58(50)59-51-26-14-41(32-45(51)18-28-55(59)67-35-66-54)16-30-57(63)69-47-21-11-43(12-22-47)34-53-39(6)8-24-49(37(3)4)61(53)65/h9-22,25-34,36-39,48-49H,7-8,23-24,35H2,1-6H3/t38-,39-,48+,49+/m1/s1.
What are the key properties of [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate?
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate has a molecular weight of 919.13 g/mol, XLogP of 13.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate is sourced from PubChem (CID 59034791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).