(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione

C17H30O3 — CID 58795464

IUPAC(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C17H30O3/c1-8-9-11(2)13(4)14(5)16(20)17(6,7)15(19)10-12(3)18/h8,11,13-14,16,20H,1,9-10H2,2-7H3/t11-,13-,14+,16-/m0/s1
InChIKeyUBCRGTNDPJVNTO-ZIEJDFEHSA-N
MW282.42 g/mol
LogP3.41
Rot. Bonds9

About (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione

(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione (PubChem CID 58795464) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione.

Molecular Properties

Compound Name(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione
PubChem CID58795464
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)C(=O)CC(C)=O
InChIInChI=1S/C17H30O3/c1-8-9-11(2)13(4)14(5)16(20)17(6,7)15(19)10-12(3)18/h8,11,13-14,16,20H,1,9-10H2,2-7H3/t11-,13-,14+,16-/m0/s1
InChIKeyUBCRGTNDPJVNTO-ZIEJDFEHSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione with MolForge

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Related Compounds

cis-(2R,3R)-2-[(1S)-1-hydroxy-2,2-dimethylpent-4-enyl]-3-prop-1-en-2-ylcyclopentan-1-one
CID 53466025
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
5-hydroxy-4-methyl-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexan-3-one
CID 117945041
2-(1-Hydroxy-2,2-dimethylpent-4-enyl)-3-methylcyclopentan-1-one
CID 10488674
cis-3-Hydroxy-2-allyl-2-methylcyclohexanone
CID 11008312
(2R,3S)-2-Allyl-3-hydroxy-2-methylcyclohexanone
CID 11229012
(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
CID 134993126
3-(11-Hydroxyundec-1-en-3-yl)pentane-2,4-dione
CID 176427545
(4R,10R)-10-hydroxy-4-methylundec-1-en-6-one
CID 102243091
4-Hydroxy-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-one
CID 2755505
6-Hydroxy-2,3,3,5,7-pentamethyldec-9-en-4-one
CID 20767047
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966988

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione?
The IUPAC name of (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione (CID 58795464) is (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione.
What is the SMILES notation for (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione?
The canonical SMILES for (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione is C=CC[C@H](C)[C@H](C)[C@@H](C)[C@H](O)C(C)(C)C(=O)CC(C)=O.
What is the InChIKey of (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione?
The InChIKey is UBCRGTNDPJVNTO-ZIEJDFEHSA-N. The full InChI is InChI=1S/C17H30O3/c1-8-9-11(2)13(4)14(5)16(20)17(6,7)15(19)10-12(3)18/h8,11,13-14,16,20H,1,9-10H2,2-7H3/t11-,13-,14+,16-/m0/s1.
What are the key properties of (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione?
(6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione has a molecular weight of 282.42 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8S,9S)-6-hydroxy-5,5,7,8,9-pentamethyldodec-11-ene-2,4-dione is sourced from PubChem (CID 58795464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).