(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one

C14H22O3 — CID 5279294

IUPAC(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
SMILESCC(C)[C@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2
InChIInChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13+,14-/m1/s1
InChIKeySZSSWPDHIZIMCT-BIGNPOOSSA-N
MW238.33 g/mol
LogP1.82
Rot. Bonds1

About (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one

(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one (PubChem CID 5279294) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
PubChem CID5279294
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
SMILESCC(C)[C@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2
InChIInChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13+,14-/m1/s1
InChIKeySZSSWPDHIZIMCT-BIGNPOOSSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one with MolForge

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Related Compounds

Bisacurone
CID 14287397
9alpha,11-Dihydroxydrim-7-en-6-one
CID 14489281
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
(2R,4S,5S,8S)-2,4,5-trihydroxy-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalen-1-one
CID 122374717
Oxyphyllenodiol A
CID 10082923
(1R,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524525
(1S,6S,7S,8aR)-6,7-dihydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-6,8-dihydro-1H-naphthalen-2-one
CID 132524526
Chaetopenoid F
CID 132524529
(1S,6R,7R,8aR)-6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
CID 132524532
(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
CID 162874854
Bisacurone A
CID 14287398
5,6-Dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
CID 78381802

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one (CID 5279294) is (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one is CC(C)[C@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2.
What is the InChIKey of (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The InChIKey is SZSSWPDHIZIMCT-BIGNPOOSSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13+,14-/m1/s1.
What are the key properties of (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 5279294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).