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

C46H80O5 — CID 163059286

IUPAC3-[(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
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C46H80O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-29-44(49)51-35-24-28-42-41(40(6)36-47)32-34-46(8,50)45(42,7)33-23-27-39(5)43(48)31-30-38(4)26-22-25-37(2)3/h25,27,30,36,42-43,48,50H,9-24,26,28-29,31-35H2,1-8H3/b38-30+,39-27+,41-40-/t42-,43-,45+,46+/m1/s1
InChIKeyLCUTYJNSPXSBGY-SLXBCEBGSA-N
MW713.14 g/mol
LogP12.64
Rot. Bonds28

About 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

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 (PubChem CID 163059286) has the molecular formula C46H80O5 and a molecular weight of 713.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163059286
Molecular FormulaC46H80O5
Molecular Weight713.14 g/mol
Exact Mass712.60
IUPAC Name3-[(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
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C46H80O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-29-44(49)51-35-24-28-42-41(40(6)36-47)32-34-46(8,50)45(42,7)33-23-27-39(5)43(48)31-30-38(4)26-22-25-37(2)3/h25,27,30,36,42-43,48,50H,9-24,26,28-29,31-35H2,1-8H3/b38-30+,39-27+,41-40-/t42-,43-,45+,46+/m1/s1
InChIKeyLCUTYJNSPXSBGY-SLXBCEBGSA-N
XLogP12.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
CID 162997086
(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
3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate
CID 162959604
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] tridecanoate
CID 174419764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 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?
The InChIKey is LCUTYJNSPXSBGY-SLXBCEBGSA-N. The full InChI is InChI=1S/C46H80O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-29-44(49)51-35-24-28-42-41(40(6)36-47)32-34-46(8,50)45(42,7)33-23-27-39(5)43(48)31-30-38(4)26-22-25-37(2)3/h25,27,30,36,42-43,48,50H,9-24,26,28-29,31-35H2,1-8H3/b38-30+,39-27+,41-40-/t42-,43-,45+,46+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 713.14 g/mol, XLogP of 12.64, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163059286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).