2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate

C30H48O4 — CID 23426542

IUPAC2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
SMILESC=C(CC[C@@H](C)C1CCC([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O)C(C)C
InChIInChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)26-12-13-27(30(26,7)16-17-34-22(5)31)25-11-10-23-18-24(32)14-15-29(23,6)28(25)33/h10,19,21,24-27,32H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25+,26?,27?,29+,30-/m1/s1
InChIKeyQJZNQINIGMGCQO-UNMHCBEESA-N
MW472.71 g/mol
LogP6.67
Rot. Bonds9

About 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate

2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate (PubChem CID 23426542) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
PubChem CID23426542
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
SMILESC=C(CC[C@@H](C)C1CCC([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O)C(C)C
InChIInChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)26-12-13-27(30(26,7)16-17-34-22(5)31)25-11-10-23-18-24(32)14-15-29(23,6)28(25)33/h10,19,21,24-27,32H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25+,26?,27?,29+,30-/m1/s1
InChIKeyQJZNQINIGMGCQO-UNMHCBEESA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate with MolForge

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Related Compounds

(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255015
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 53381437
2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 74218550
[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163113688
(3S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23425654
(1S,3R,10R,11R,13S)-1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 22832238
(1S,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 25194640
(4R)-4-[(3R,7R,8R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42627237
(3R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162918126
(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 12069908
10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 72651548
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 50989909

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate?
The IUPAC name of 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate (CID 23426542) is 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate.
What is the SMILES notation for 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate?
The canonical SMILES for 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate is C=C(CC[C@@H](C)C1CCC([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O)C(C)C.
What is the InChIKey of 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate?
The InChIKey is QJZNQINIGMGCQO-UNMHCBEESA-N. The full InChI is InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)26-12-13-27(30(26,7)16-17-34-22(5)31)25-11-10-23-18-24(32)14-15-29(23,6)28(25)33/h10,19,21,24-27,32H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25+,26?,27?,29+,30-/m1/s1.
What are the key properties of 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate?
2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate has a molecular weight of 472.71 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate is sourced from PubChem (CID 23426542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).