1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone

C21H30O2 — CID 134882748

IUPAC1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@]2(C)[C@H](OCc3ccccc3)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C21H30O2/c1-15-9-10-20(23-14-17-7-5-4-6-8-17)21(3)12-11-18(16(2)22)13-19(15)21/h4-8,15,18-20H,9-14H2,1-3H3/t15-,18+,19-,20+,21+/m0/s1
InChIKeyNNGWBYRGUBJCIK-FZHKGVQDSA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds4

About 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone

1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone (PubChem CID 134882748) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
PubChem CID134882748
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@]2(C)[C@H](OCc3ccccc3)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C21H30O2/c1-15-9-10-20(23-14-17-7-5-4-6-8-17)21(3)12-11-18(16(2)22)13-19(15)21/h4-8,15,18-20H,9-14H2,1-3H3/t15-,18+,19-,20+,21+/m0/s1
InChIKeyNNGWBYRGUBJCIK-FZHKGVQDSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone with MolForge

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Related Compounds

Benzyl oleanolate
CID 11753144
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10670683
Benzyl Maslinate
CID 21599838
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10644237
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
CID 46886243
(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-10,13-dimethyl-11-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 56955306
(3S,5S,7R,8R,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-7-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 76315014
benzyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179732
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-6,12-bis(phenylmethoxy)-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145983602
Benzyl (20beta)-3beta-hydroxy-12-oxoolean-12-en-29-oate
CID 104043
Abiesadine N
CID 46230129

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone?
The IUPAC name of 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone (CID 134882748) is 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone is CC(=O)[C@@H]1CC[C@@]2(C)[C@H](OCc3ccccc3)CC[C@H](C)[C@@H]2C1.
What is the InChIKey of 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone?
The InChIKey is NNGWBYRGUBJCIK-FZHKGVQDSA-N. The full InChI is InChI=1S/C21H30O2/c1-15-9-10-20(23-14-17-7-5-4-6-8-17)21(3)12-11-18(16(2)22)13-19(15)21/h4-8,15,18-20H,9-14H2,1-3H3/t15-,18+,19-,20+,21+/m0/s1.
What are the key properties of 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone?
1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone has a molecular weight of 314.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,5R,8S,8aS)-4a,8-dimethyl-5-phenylmethoxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone is sourced from PubChem (CID 134882748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).