(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one

C15H24O3 — CID 11311311

IUPAC(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)CC[C@](C)(O)C(=O)[C@@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)15(18)8-7-14(4,17)13(16)12(11)15/h10-12,17-18H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m1/s1
InChIKeyGNWVLQOQVKOWGK-FMKNKJFCSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one

(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one (PubChem CID 11311311) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one
PubChem CID11311311
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)CC[C@](C)(O)C(=O)[C@@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)15(18)8-7-14(4,17)13(16)12(11)15/h10-12,17-18H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m1/s1
InChIKeyGNWVLQOQVKOWGK-FMKNKJFCSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
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 (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one (CID 11311311) is (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one is C=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)CC[C@](C)(O)C(=O)[C@@H]12.
What is the InChIKey of (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one?
The InChIKey is GNWVLQOQVKOWGK-FMKNKJFCSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-6-5-10(3)15(18)8-7-14(4,17)13(16)12(11)15/h10-12,17-18H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m1/s1.
What are the key properties of (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one?
(2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5R,8R,8aS)-2,4a-dihydroxy-2,5-dimethyl-8-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 11311311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).