(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

C22H30O3 — CID 76903299

IUPAC(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCc1cc(O)cc(C(=O)[C@H]2[C@@H](C)C(=O)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C22H30O3/c1-13-9-15(11-16(23)10-13)20(25)19-14(2)17(24)12-18-21(3,4)7-6-8-22(18,19)5/h9-11,14,18-19,23H,6-8,12H2,1-5H3/t14-,18-,19+,22-/m0/s1
InChIKeyVQLJHBMROIASBP-YMMPFGLASA-N
MW342.48 g/mol
LogP4.94
Rot. Bonds2

About (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one

(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 76903299) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
PubChem CID76903299
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCc1cc(O)cc(C(=O)[C@H]2[C@@H](C)C(=O)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C22H30O3/c1-13-9-15(11-16(23)10-13)20(25)19-14(2)17(24)12-18-21(3,4)7-6-8-22(18,19)5/h9-11,14,18-19,23H,6-8,12H2,1-5H3/t14-,18-,19+,22-/m0/s1
InChIKeyVQLJHBMROIASBP-YMMPFGLASA-N
XLogP4.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

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1-Hydroxyanthraquinone
CID 8512
2,6-Dihydroxyanthraquinone
CID 6776
Chrysophanic acid-9-anthrone
CID 68111
Anthrarufin
CID 8328
Nimbidiol
CID 11334829
2-Hydroxyanthraquinone
CID 11796
Diospyrin
CID 308140
Podocarpic Acid
CID 93017

Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (CID 76903299) is (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is Cc1cc(O)cc(C(=O)[C@H]2[C@@H](C)C(=O)C[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is VQLJHBMROIASBP-YMMPFGLASA-N. The full InChI is InChI=1S/C22H30O3/c1-13-9-15(11-16(23)10-13)20(25)19-14(2)17(24)12-18-21(3,4)7-6-8-22(18,19)5/h9-11,14,18-19,23H,6-8,12H2,1-5H3/t14-,18-,19+,22-/m0/s1.
What are the key properties of (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
(3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 342.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 76903299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).