[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate

C54H60O10 — CID 88957882

IUPAC[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate
SMILESCCCC(OCC1CCC2OC2C1)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4)ccc2-3)cc1
InChIInChI=1S/C54H60O10/c1-4-6-53(57-32-37-12-24-47-49(28-37)63-47)61-39-16-8-35(9-17-39)14-26-51(55)59-41-20-22-43-44-23-21-42(31-46(44)34(3)45(43)30-41)60-52(56)27-15-36-10-18-40(19-11-36)62-54(7-5-2)58-33-38-13-25-48-50(29-38)64-48/h8-11,14-23,26-27,30-31,34,37-38,47-50,53-54H,4-7,12-13,24-25,28-29,32-33H2,1-3H3/b26-14+,27-15+
InChIKeyWYPQADCZUSDXNU-CIOBDNPFSA-N
MW869.06 g/mol
LogP11.23
Rot. Bonds20

About [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate

[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate (PubChem CID 88957882) has the molecular formula C54H60O10 and a molecular weight of 869.06 g/mol. Its IUPAC name is [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate
PubChem CID88957882
Molecular FormulaC54H60O10
Molecular Weight869.06 g/mol
Exact Mass868.42
IUPAC Name[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate
SMILESCCCC(OCC1CCC2OC2C1)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4)ccc2-3)cc1
InChIInChI=1S/C54H60O10/c1-4-6-53(57-32-37-12-24-47-49(28-37)63-47)61-39-16-8-35(9-17-39)14-26-51(55)59-41-20-22-43-44-23-21-42(31-46(44)34(3)45(43)30-41)60-52(56)27-15-36-10-18-40(19-11-36)62-54(7-5-2)58-33-38-13-25-48-50(29-38)64-48/h8-11,14-23,26-27,30-31,34,37-38,47-50,53-54H,4-7,12-13,24-25,28-29,32-33H2,1-3H3/b26-14+,27-15+
InChIKeyWYPQADCZUSDXNU-CIOBDNPFSA-N
XLogP11.23
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.06
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957940
[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957932
[4-[4-(1-ethenoxybutoxy)-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957938
[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957934
[4-[(E)-3-[[9-methyl-7-[(E)-3-[4-(2-methylprop-2-enoyloxymethoxycarbonyloxy)phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate
CID 59221214
[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
CID 76790607
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 88957994
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate?
The IUPAC name of [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate (CID 88957882) is [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate?
The canonical SMILES for [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate is CCCC(OCC1CCC2OC2C1)Oc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)/C=C/c4ccc(OC(CCC)OCC5CCC6OC6C5)cc4)ccc2-3)cc1.
What is the InChIKey of [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate?
The InChIKey is WYPQADCZUSDXNU-CIOBDNPFSA-N. The full InChI is InChI=1S/C54H60O10/c1-4-6-53(57-32-37-12-24-47-49(28-37)63-47)61-39-16-8-35(9-17-39)14-26-51(55)59-41-20-22-43-44-23-21-42(31-46(44)34(3)45(43)30-41)60-52(56)27-15-36-10-18-40(19-11-36)62-54(7-5-2)58-33-38-13-25-48-50(29-38)64-48/h8-11,14-23,26-27,30-31,34,37-38,47-50,53-54H,4-7,12-13,24-25,28-29,32-33H2,1-3H3/b26-14+,27-15+.
What are the key properties of [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate?
[9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate has a molecular weight of 869.06 g/mol, XLogP of 11.23, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[(E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoyl]oxy-9H-fluoren-2-yl] (E)-3-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 88957882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).