(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one

C27H48O2 — CID 163035724

IUPAC(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one
SMILESCCC[C@H](C)CCC[C@@H](C)C(=O)C[C@H](O)[C@H](C)C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+/t20-,22+,23+,26-/m0/s1
InChIKeyJSSNFOHEHRIBDT-YVFVYJCDSA-N
MW404.68 g/mol
LogP7.66
Rot. Bonds13

About (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one

(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one (PubChem CID 163035724) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one.

Molecular Properties

Compound Name(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one
PubChem CID163035724
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one
SMILESCCC[C@H](C)CCC[C@@H](C)C(=O)C[C@H](O)[C@H](C)C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+/t20-,22+,23+,26-/m0/s1
InChIKeyJSSNFOHEHRIBDT-YVFVYJCDSA-N
XLogP7.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one?
The IUPAC name of (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one (CID 163035724) is (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one.
What is the SMILES notation for (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one?
The canonical SMILES for (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one is CCC[C@H](C)CCC[C@@H](C)C(=O)C[C@H](O)[C@H](C)C/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one?
The InChIKey is JSSNFOHEHRIBDT-YVFVYJCDSA-N. The full InChI is InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+/t20-,22+,23+,26-/m0/s1.
What are the key properties of (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one?
(E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one has a molecular weight of 404.68 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,8R,12S)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one is sourced from PubChem (CID 163035724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).