methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

C31H48O4 — CID 56664231

IUPACmethyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
SMILESC=C(CO)C1CCC2C3(C)CCC(C(C)CC/C=C(\C)C=O)C3(C)CCC23CC13CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+
InChIKeyILOHMDKQENYFEG-ODCIPOBUSA-N
MW484.72 g/mol
LogP6.67
Rot. Bonds10

About methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate (PubChem CID 56664231) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
PubChem CID56664231
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
SMILESC=C(CO)C1CCC2C3(C)CCC(C(C)CC/C=C(\C)C=O)C3(C)CCC23CC13CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+
InChIKeyILOHMDKQENYFEG-ODCIPOBUSA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,4R,8S,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 146160184
methyl 3-[(3R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
CID 11755577
(Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-13-(3-methoxy-3-oxopropyl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid
CID 54584285
3-[(1S,4R,5R,8S,9S,12R,13R)-12-[(2R)-1,2-dihydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162995297
3-[12-(1-hydroxypropan-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162871924
(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enal
CID 162960996
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
CID 6479499
3-[(1S,3R,11S,15R)-11,15-dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
CID 146158428
6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid
CID 78100741
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163049105
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163032043

Frequently Asked Questions

What is the IUPAC name of methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate?
The IUPAC name of methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate (CID 56664231) is methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate.
What is the SMILES notation for methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate?
The canonical SMILES for methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate is C=C(CO)C1CCC2C3(C)CCC(C(C)CC/C=C(\C)C=O)C3(C)CCC23CC13CCC(=O)OC.
What is the InChIKey of methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate?
The InChIKey is ILOHMDKQENYFEG-ODCIPOBUSA-N. The full InChI is InChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+.
What are the key properties of methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate?
methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate has a molecular weight of 484.72 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate is sourced from PubChem (CID 56664231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).