(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C15H24O3 — CID 102401772

IUPAC(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC(=O)C(CO)=C[C@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-4-5-15(3,18)13-7-14(17)10(8-16)6-12(11)13/h6,9,11-13,16,18H,4-5,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyDMNVFCJXYDJOBT-RGCMKSIDSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds2

About (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 102401772) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID102401772
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC(=O)C(CO)=C[C@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-4-5-15(3,18)13-7-14(17)10(8-16)6-12(11)13/h6,9,11-13,16,18H,4-5,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyDMNVFCJXYDJOBT-RGCMKSIDSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(1S,4S)-6-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-2,3,4,4a,8,8a-hexahydronaphthalen-1-ol
CID 162821030
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
(1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 25195166
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715
(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163034278
8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 56661048
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (CID 102401772) is (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC(=O)C(CO)=C[C@H]12.
What is the InChIKey of (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is DMNVFCJXYDJOBT-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-4-5-15(3,18)13-7-14(17)10(8-16)6-12(11)13/h6,9,11-13,16,18H,4-5,7-8H2,1-3H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 102401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).