(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid

C29H48O5 — CID 67609966

IUPAC(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)OC1CC[C@](C)(C2CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3C2=O)C(C(=O)O)C1
InChIInChI=1S/C29H48O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-26(31)24(13-15-28(22,23)6)29(7)14-12-21(34-20(5)30)16-25(29)27(32)33/h17-19,21-25H,8-16H2,1-7H3,(H,32,33)/t18-,19+,21?,22+,23-,24?,25?,28+,29+/m0/s1
InChIKeyZFWKLDCXNGTBFY-IAKWBEPVSA-N
MW476.70 g/mol
LogP6.53
Rot. Bonds8

About (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid

(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid (PubChem CID 67609966) has the molecular formula C29H48O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid
PubChem CID67609966
Molecular FormulaC29H48O5
Molecular Weight476.70 g/mol
Exact Mass476.35
IUPAC Name(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)OC1CC[C@](C)(C2CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3C2=O)C(C(=O)O)C1
InChIInChI=1S/C29H48O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-26(31)24(13-15-28(22,23)6)29(7)14-12-21(34-20(5)30)16-25(29)27(32)33/h17-19,21-25H,8-16H2,1-7H3,(H,32,33)/t18-,19+,21?,22+,23-,24?,25?,28+,29+/m0/s1
InChIKeyZFWKLDCXNGTBFY-IAKWBEPVSA-N
XLogP6.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid (CID 67609966) is (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid is CC(=O)OC1CC[C@](C)(C2CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3C2=O)C(C(=O)O)C1.
What is the InChIKey of (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZFWKLDCXNGTBFY-IAKWBEPVSA-N. The full InChI is InChI=1S/C29H48O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-26(31)24(13-15-28(22,23)6)29(7)14-12-21(34-20(5)30)16-25(29)27(32)33/h17-19,21-25H,8-16H2,1-7H3,(H,32,33)/t18-,19+,21?,22+,23-,24?,25?,28+,29+/m0/s1.
What are the key properties of (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid?
(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 476.70 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67609966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).