(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C14H24O2 — CID 164679178

IUPAC(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(C)CCCC(=O)[C@]2(O)C1
InChIInChI=1S/C14H24O2/c1-10(2)11-6-8-13(3)7-4-5-12(15)14(13,16)9-11/h10-11,16H,4-9H2,1-3H3/t11-,13+,14-/m1/s1
InChIKeyPYSICSFZDASJKC-KWCYVHTRSA-N
MW224.34 g/mol
LogP2.93
Rot. Bonds1

About (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 164679178) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID164679178
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(C)CCCC(=O)[C@]2(O)C1
InChIInChI=1S/C14H24O2/c1-10(2)11-6-8-13(3)7-4-5-12(15)14(13,16)9-11/h10-11,16H,4-9H2,1-3H3/t11-,13+,14-/m1/s1
InChIKeyPYSICSFZDASJKC-KWCYVHTRSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

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(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 11322384
Labdanic Acid
CID 11186394
Diaporol D
CID 15098673
3-Oxogeosmin
CID 21723482
Chlorantene G
CID 25147593
5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 3430304
(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
CID 44584305
(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 11868539
(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 44559305
Eutyscoparin E
CID 164611525

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 164679178) is (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CC(C)[C@@H]1CC[C@]2(C)CCCC(=O)[C@]2(O)C1.
What is the InChIKey of (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is PYSICSFZDASJKC-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)11-6-8-13(3)7-4-5-12(15)14(13,16)9-11/h10-11,16H,4-9H2,1-3H3/t11-,13+,14-/m1/s1.
What are the key properties of (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 224.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 164679178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).