1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one

C15H24O3 — CID 139590443

IUPAC1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1
InChIInChI=1S/C15H24O3/c1-10-3-4-12-11(9-10)5-7-15(2,18)14(12)13(17)6-8-16/h5,7,10-12,14,16,18H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyNBLHPDDCCAOCHQ-ZCRGAIPPSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds3

About 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139590443) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139590443
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1
InChIInChI=1S/C15H24O3/c1-10-3-4-12-11(9-10)5-7-15(2,18)14(12)13(17)6-8-16/h5,7,10-12,14,16,18H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyNBLHPDDCCAOCHQ-ZCRGAIPPSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
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 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139590443) is 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is C[C@H]1CC[C@@H]2[C@@H](C(=O)CCO)[C@](C)(O)C=C[C@H]2C1.
What is the InChIKey of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is NBLHPDDCCAOCHQ-ZCRGAIPPSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-3-4-12-11(9-10)5-7-15(2,18)14(12)13(17)6-8-16/h5,7,10-12,14,16,18H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15+/m0/s1.
What are the key properties of 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139590443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).