(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one

C20H34O2 — CID 162917691

IUPAC(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one
SMILESC=C[C@H]1C(C)(C)CCC[C@]1(C)[C@H](CC[C@@](C)(O)C=C)C(C)=O
InChIInChI=1S/C20H34O2/c1-8-17-18(4,5)12-10-13-20(17,7)16(15(3)21)11-14-19(6,22)9-2/h8-9,16-17,22H,1-2,10-14H2,3-7H3/t16-,17+,19+,20-/m1/s1
InChIKeyLCQADGYYVNEEOI-LCLWPZTBSA-N
MW306.49 g/mol
LogP4.93
Rot. Bonds7

About (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one

(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one (PubChem CID 162917691) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one.

Molecular Properties

Compound Name(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one
PubChem CID162917691
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one
SMILESC=C[C@H]1C(C)(C)CCC[C@]1(C)[C@H](CC[C@@](C)(O)C=C)C(C)=O
InChIInChI=1S/C20H34O2/c1-8-17-18(4,5)12-10-13-20(17,7)16(15(3)21)11-14-19(6,22)9-2/h8-9,16-17,22H,1-2,10-14H2,3-7H3/t16-,17+,19+,20-/m1/s1
InChIKeyLCQADGYYVNEEOI-LCLWPZTBSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one?
The IUPAC name of (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one (CID 162917691) is (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one.
What is the SMILES notation for (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one?
The canonical SMILES for (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one is C=C[C@H]1C(C)(C)CCC[C@]1(C)[C@H](CC[C@@](C)(O)C=C)C(C)=O.
What is the InChIKey of (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one?
The InChIKey is LCQADGYYVNEEOI-LCLWPZTBSA-N. The full InChI is InChI=1S/C20H34O2/c1-8-17-18(4,5)12-10-13-20(17,7)16(15(3)21)11-14-19(6,22)9-2/h8-9,16-17,22H,1-2,10-14H2,3-7H3/t16-,17+,19+,20-/m1/s1.
What are the key properties of (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one?
(3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one has a molecular weight of 306.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[(1S,2S)-2-ethenyl-1,3,3-trimethylcyclohexyl]-6-hydroxy-6-methyloct-7-en-2-one is sourced from PubChem (CID 162917691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).