(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H26O4 — CID 42620236

IUPAC(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@H]1C(O)C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)11-9(16)7-14(3)10(17)5-6-15(4,19)13(14)12(11)18/h8-9,11-13,16,18-19H,5-7H2,1-4H3/t9-,11+,12?,13?,14-,15-/m0/s1
InChIKeyGRWCWGUSGQAFPW-PTUOEWKISA-N
MW270.37 g/mol
LogP1.12
Rot. Bonds1

About (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 42620236) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID42620236
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@H]1C(O)C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)11-9(16)7-14(3)10(17)5-6-15(4,19)13(14)12(11)18/h8-9,11-13,16,18-19H,5-7H2,1-4H3/t9-,11+,12?,13?,14-,15-/m0/s1
InChIKeyGRWCWGUSGQAFPW-PTUOEWKISA-N
XLogP1.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 44631233
(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409
[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
4,5-dihydroxy-5-methyl-2-propan-2-ylcyclohex-2-en-1-one
CID 101412329
(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 15828236
(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 98049942
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(1aR,2R,3S,3aS,7R,7bR)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[c]naphthalene-2,3,7-triol
CID 101175297

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 42620236) is (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is CC(C)[C@H]1C(O)C2[C@@](C)(O)CCC(=O)[C@]2(C)C[C@@H]1O.
What is the InChIKey of (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is GRWCWGUSGQAFPW-PTUOEWKISA-N. The full InChI is InChI=1S/C15H26O4/c1-8(2)11-9(16)7-14(3)10(17)5-6-15(4,19)13(14)12(11)18/h8-9,11-13,16,18-19H,5-7H2,1-4H3/t9-,11+,12?,13?,14-,15-/m0/s1.
What are the key properties of (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 270.37 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S,8aR)-4,5,7-trihydroxy-4,8a-dimethyl-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 42620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).