methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate

C33H45BO5 — CID 134866765

IUPACmethyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
SMILESC=C(CB1O[C@H]2C3(C)CCC(C3(C)C)[C@@]2(c2ccccc2)O1)C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)OC)O1
InChIInChI=1S/C33H45BO5/c1-23(21-27-16-10-14-26(37-27)15-11-17-29(35)36-6)20-24(2)22-34-38-30-32(5)19-18-28(31(32,3)4)33(30,39-34)25-12-8-7-9-13-25/h7-14,17,23,26-28,30H,2,15-16,18-22H2,1,3-6H3/b17-11-/t23-,26-,27-,28?,30-,32?,33+/m0/s1
InChIKeyILAXGILZWCPZOM-MWSHKJOQSA-N
MW532.53 g/mol
LogP7.05
Rot. Bonds10

About methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate

methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate (PubChem CID 134866765) has the molecular formula C33H45BO5 and a molecular weight of 532.53 g/mol. Its IUPAC name is methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
PubChem CID134866765
Molecular FormulaC33H45BO5
Molecular Weight532.53 g/mol
Exact Mass532.34
IUPAC Namemethyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
SMILESC=C(CB1O[C@H]2C3(C)CCC(C3(C)C)[C@@]2(c2ccccc2)O1)C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)OC)O1
InChIInChI=1S/C33H45BO5/c1-23(21-27-16-10-14-26(37-27)15-11-17-29(35)36-6)20-24(2)22-34-38-30-32(5)19-18-28(31(32,3)4)33(30,39-34)25-12-8-7-9-13-25/h7-14,17,23,26-28,30H,2,15-16,18-22H2,1,3-6H3/b17-11-/t23-,26-,27-,28?,30-,32?,33+/m0/s1
InChIKeyILAXGILZWCPZOM-MWSHKJOQSA-N
XLogP7.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate with MolForge

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Related Compounds

4-(3,3-Difluoro-2-phenylmethoxyprop-2-enyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 76044570
Ethyl 2-[(1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl)methyl]prop-2-enoate
CID 73112288
ethyl 3-methyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
CID 11406805
ethyl 2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]prop-2-enoate
CID 11810706
1,10,10-Trimethyl-6-phenyl-4-prop-2-enyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 12473230
(1R,2S,6S,7S)-1,10,10-trimethyl-6-phenyl-4-prop-2-enyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 12473232
(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 12759364
4-(Iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 72958071
(1R,2S,6S,7S)-4-[(Z)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 134880514
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
CID 135082943
ethyl 3-butyl-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]hept-2-enoate
CID 135082944
(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 154712343

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The IUPAC name of methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate (CID 134866765) is methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate is C=C(CB1O[C@H]2C3(C)CCC(C3(C)C)[C@@]2(c2ccccc2)O1)C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)OC)O1.
What is the InChIKey of methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
The InChIKey is ILAXGILZWCPZOM-MWSHKJOQSA-N. The full InChI is InChI=1S/C33H45BO5/c1-23(21-27-16-10-14-26(37-27)15-11-17-29(35)36-6)20-24(2)22-34-38-30-32(5)19-18-28(31(32,3)4)33(30,39-34)25-12-8-7-9-13-25/h7-14,17,23,26-28,30H,2,15-16,18-22H2,1,3-6H3/b17-11-/t23-,26-,27-,28?,30-,32?,33+/m0/s1.
What are the key properties of methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate?
methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate has a molecular weight of 532.53 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(2R,6R)-2-[(2S)-2-methyl-4-[[(2S,6S)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate is sourced from PubChem (CID 134866765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).