(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O3 — CID 132520163

IUPAC(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO)[C@@H]1C[C@@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H22O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,13-14,16,18H,1,4,6-8H2,2-3H3/t10-,13-,14+,15+/m0/s1
InChIKeyOKRYKYJCBYINPF-BSLXNSKLSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds2

About (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 132520163) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID132520163
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(CO)[C@@H]1C[C@@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O
InChIInChI=1S/C15H22O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,13-14,16,18H,1,4,6-8H2,2-3H3/t10-,13-,14+,15+/m0/s1
InChIKeyOKRYKYJCBYINPF-BSLXNSKLSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 132520163) is (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(CO)[C@@H]1C[C@@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O.
What is the InChIKey of (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OKRYKYJCBYINPF-BSLXNSKLSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,13-14,16,18H,1,4,6-8H2,2-3H3/t10-,13-,14+,15+/m0/s1.
What are the key properties of (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 132520163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).