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

C21H30O2 — CID 10870752

IUPAC(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1CC[C@H]2C(C)(C)[C@@H](OCc3ccccc3)CC[C@]2(C)C1=O
InChIInChI=1S/C21H30O2/c1-15-10-11-17-20(2,3)18(12-13-21(17,4)19(15)22)23-14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18-,21-/m0/s1
InChIKeyCBBOKEANCCJXME-DDDQHCDISA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds3

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

(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 10870752) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID10870752
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1CC[C@H]2C(C)(C)[C@@H](OCc3ccccc3)CC[C@]2(C)C1=O
InChIInChI=1S/C21H30O2/c1-15-10-11-17-20(2,3)18(12-13-21(17,4)19(15)22)23-14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18-,21-/m0/s1
InChIKeyCBBOKEANCCJXME-DDDQHCDISA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Launch Full Analysis

Related Compounds

Benzyl oleanolate
CID 11753144
(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
(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
Benzyl (20beta)-3beta-hydroxy-12-oxoolean-12-en-29-oate
CID 104043
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylate
CID 155568976
Benzyl ursolate
CID 67952979
S14-95
CID 10983241
3,4,4a,10b-tetrahydro-2,2-dimethyl-2H-Naphtho[1,2-b]pyran-5,6-dione
CID 497540
benzyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11753347

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 10870752) is (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1CC[C@H]2C(C)(C)[C@@H](OCc3ccccc3)CC[C@]2(C)C1=O.
What is the InChIKey of (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is CBBOKEANCCJXME-DDDQHCDISA-N. The full InChI is InChI=1S/C21H30O2/c1-15-10-11-17-20(2,3)18(12-13-21(17,4)19(15)22)23-14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17-,18-,21-/m0/s1.
What are the key properties of (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10870752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).