(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one

C19H30O3 — CID 163043850

IUPAC(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC[C@H](C)O
InChIInChI=1S/C19H30O3/c1-12-6-9-17(21)13(2)5-8-16-15(12)11-19(16,4)18(22)10-7-14(3)20/h13-16,20H,1,5-11H2,2-4H3/t13-,14+,15-,16-,19-/m1/s1
InChIKeyDEVSVQNOYWLYHI-PPLBCVRQSA-N
MW306.45 g/mol
LogP3.69
Rot. Bonds4

About (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one

(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one (PubChem CID 163043850) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one.

Molecular Properties

Compound Name(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one
PubChem CID163043850
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC[C@H](C)O
InChIInChI=1S/C19H30O3/c1-12-6-9-17(21)13(2)5-8-16-15(12)11-19(16,4)18(22)10-7-14(3)20/h13-16,20H,1,5-11H2,2-4H3/t13-,14+,15-,16-,19-/m1/s1
InChIKeyDEVSVQNOYWLYHI-PPLBCVRQSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one?
The IUPAC name of (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one (CID 163043850) is (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one.
What is the SMILES notation for (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one?
The canonical SMILES for (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one is C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC[C@H](C)O.
What is the InChIKey of (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one?
The InChIKey is DEVSVQNOYWLYHI-PPLBCVRQSA-N. The full InChI is InChI=1S/C19H30O3/c1-12-6-9-17(21)13(2)5-8-16-15(12)11-19(16,4)18(22)10-7-14(3)20/h13-16,20H,1,5-11H2,2-4H3/t13-,14+,15-,16-,19-/m1/s1.
What are the key properties of (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one?
(1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one has a molecular weight of 306.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,10R)-10-[(4S)-4-hydroxypentanoyl]-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one is sourced from PubChem (CID 163043850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).