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

C15H24O4 — CID 139590442

IUPAC1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-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=C[C@](C)(O)[C@@H]2C(=O)CCO)[C@@H]1O
InChIInChI=1S/C15H24O4/c1-9-3-4-10-11(14(9)18)5-7-15(2,19)13(10)12(17)6-8-16/h5,7,9-11,13-14,16,18-19H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
InChIKeyMJFPXTRAOBFCPD-FYNNSYDNSA-N
MW268.35 g/mol
LogP0.90
Rot. Bonds3

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

1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 139590442) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID139590442
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-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=C[C@](C)(O)[C@@H]2C(=O)CCO)[C@@H]1O
InChIInChI=1S/C15H24O4/c1-9-3-4-10-11(14(9)18)5-7-15(2,19)13(10)12(17)6-8-16/h5,7,9-11,13-14,16,18-19H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1
InChIKeyMJFPXTRAOBFCPD-FYNNSYDNSA-N
XLogP0.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 139590442) is 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-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,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-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=C[C@](C)(O)[C@@H]2C(=O)CCO)[C@@H]1O.
What is the InChIKey of 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is MJFPXTRAOBFCPD-FYNNSYDNSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-3-4-10-11(14(9)18)5-7-15(2,19)13(10)12(17)6-8-16/h5,7,9-11,13-14,16,18-19H,3-4,6,8H2,1-2H3/t9-,10-,11+,13-,14+,15-/m0/s1.
What are the key properties of 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 268.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 139590442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).