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

C15H22O3 — CID 139590445

IUPAC1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC=C1C=C[C@H]2[C@H](O)[C@@H](C)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H22O3/c1-9-3-6-12-11(5-4-10(2)15(12)18)14(9)13(17)7-8-16/h3,6,10-12,14-16,18H,1,4-5,7-8H2,2H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyVERHFCHINWYQLU-ZZVJUGKHSA-N
MW250.34 g/mol
LogP1.70
Rot. Bonds3

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

1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139590445) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139590445
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESC=C1C=C[C@H]2[C@H](O)[C@@H](C)CC[C@@H]2[C@H]1C(=O)CCO
InChIInChI=1S/C15H22O3/c1-9-3-6-12-11(5-4-10(2)15(12)18)14(9)13(17)7-8-16/h3,6,10-12,14-16,18H,1,4-5,7-8H2,2H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyVERHFCHINWYQLU-ZZVJUGKHSA-N
XLogP1.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139590445) is 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is C=C1C=C[C@H]2[C@H](O)[C@@H](C)CC[C@@H]2[C@H]1C(=O)CCO.
What is the InChIKey of 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is VERHFCHINWYQLU-ZZVJUGKHSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-6-12-11(5-4-10(2)15(12)18)14(9)13(17)7-8-16/h3,6,10-12,14-16,18H,1,4-5,7-8H2,2H3/t10-,11-,12+,14-,15+/m0/s1.
What are the key properties of 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139590445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).