[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate

C32H52O5 — CID 102237718

IUPAC[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)CCC=C(C)C)/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(37-27(6)35)25(4)14-10-19-31(7)29(15-11-21-33)28(26(5)22-34)18-20-32(31,8)36/h12,14,16,22,29-30,33,36H,9-11,13,15,17-21H2,1-8H3/b24-16+,25-14+,28-26-/t29-,30?,31+,32+/m1/s1
InChIKeyUMUGWPGRUHYSOT-UPHPHGRXSA-N
MW516.76 g/mol
LogP7.18
Rot. Bonds14

About [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate

[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate (PubChem CID 102237718) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate.

Molecular Properties

Compound Name[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate
PubChem CID102237718
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)CCC=C(C)C)/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIInChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(37-27(6)35)25(4)14-10-19-31(7)29(15-11-21-33)28(26(5)22-34)18-20-32(31,8)36/h12,14,16,22,29-30,33,36H,9-11,13,15,17-21H2,1-8H3/b24-16+,25-14+,28-26-/t29-,30?,31+,32+/m1/s1
InChIKeyUMUGWPGRUHYSOT-UPHPHGRXSA-N
XLogP7.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate with MolForge

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Related Compounds

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 5318473
2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
CID 75069326
(2E)-2-[(2R,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7Z,10R)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 98543667
2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
CID 162910304
3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl hexadecanoate
CID 163059286
3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
CID 75069327
3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate
CID 102439800
3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate
CID 162944799
(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 154495994
(2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162975193
(2E)-2-[(1R,3R,5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 162898090
(2Z)-2-[(1R,3R,5S,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 101153903

Frequently Asked Questions

What is the IUPAC name of [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate?
The IUPAC name of [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate (CID 102237718) is [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate.
What is the SMILES notation for [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate?
The canonical SMILES for [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate is CC(=O)OC(C/C=C(\C)CCC=C(C)C)/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O.
What is the InChIKey of [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate?
The InChIKey is UMUGWPGRUHYSOT-UPHPHGRXSA-N. The full InChI is InChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(37-27(6)35)25(4)14-10-19-31(7)29(15-11-21-33)28(26(5)22-34)18-20-32(31,8)36/h12,14,16,22,29-30,33,36H,9-11,13,15,17-21H2,1-8H3/b24-16+,25-14+,28-26-/t29-,30?,31+,32+/m1/s1.
What are the key properties of [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate?
[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate has a molecular weight of 516.76 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate is sourced from PubChem (CID 102237718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).