(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

C15H24O4 — CID 54585024

IUPAC(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@](O)(C(C)(O)CO)C[C@]21C
InChIInChI=1S/C15H24O4/c1-10-6-12(17)7-11-4-5-15(19,8-13(10,11)2)14(3,18)9-16/h7,10,16,18-19H,4-6,8-9H2,1-3H3/t10-,13+,14?,15-/m1/s1
InChIKeyKVGCNPCNZQPPFT-IAJJQBPUSA-N
MW268.35 g/mol
LogP1.19
Rot. Bonds2

About (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 54585024) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
PubChem CID54585024
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@](O)(C(C)(O)CO)C[C@]21C
InChIInChI=1S/C15H24O4/c1-10-6-12(17)7-11-4-5-15(19,8-13(10,11)2)14(3,18)9-16/h7,10,16,18-19H,4-6,8-9H2,1-3H3/t10-,13+,14?,15-/m1/s1
InChIKeyKVGCNPCNZQPPFT-IAJJQBPUSA-N
XLogP1.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (CID 54585024) is (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is C[C@@H]1CC(=O)C=C2CC[C@](O)(C(C)(O)CO)C[C@]21C.
What is the InChIKey of (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is KVGCNPCNZQPPFT-IAJJQBPUSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-6-12(17)7-11-4-5-15(19,8-13(10,11)2)14(3,18)9-16/h7,10,16,18-19H,4-6,8-9H2,1-3H3/t10-,13+,14?,15-/m1/s1.
What are the key properties of (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
(4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R)-6-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 54585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).