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

C18H22O3 — CID 101239822

IUPAC(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O
InChIInChI=1S/C18H22O3/c1-17-11-5-9-14(16(20)13-7-3-2-4-8-13)18(17,21)12-6-10-15(17)19/h2-4,7-8,14,21H,5-6,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyGTTRHMZTEJZKOT-OLMNPRSZSA-N
MW286.37 g/mol
LogP3.16
Rot. Bonds2

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

(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 101239822) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID101239822
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O
InChIInChI=1S/C18H22O3/c1-17-11-5-9-14(16(20)13-7-3-2-4-8-13)18(17,21)12-6-10-15(17)19/h2-4,7-8,14,21H,5-6,9-12H2,1H3/t14-,17-,18+/m1/s1
InChIKeyGTTRHMZTEJZKOT-OLMNPRSZSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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7-Oxodehydroabietinol
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(1R,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
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1-Benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
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Triptobenzene N
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3-Hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
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(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione
CID 122179141
(E)-4-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylbut-2-en-1-one
CID 162671375

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 101239822) is (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is C[C@]12CCC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCCC2=O.
What is the InChIKey of (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is GTTRHMZTEJZKOT-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-11-5-9-14(16(20)13-7-3-2-4-8-13)18(17,21)12-6-10-15(17)19/h2-4,7-8,14,21H,5-6,9-12H2,1H3/t14-,17-,18+/m1/s1.
What are the key properties of (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 286.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 101239822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).