(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C23H40O4 — CID 71051330

IUPAC(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(O)CCC[C@@H](CCC(=O)C(C)(C)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C23H40O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-18,26-27H,6-15H2,1-5H3/t16-,17+,18?,23+/m0/s1
InChIKeyCJVOPZYWVYWPDK-MAMDQWKRSA-N
MW380.57 g/mol
LogP4.45
Rot. Bonds9

About (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 71051330) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID71051330
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(O)CCC[C@@H](CCC(=O)C(C)(C)O)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C23H40O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-18,26-27H,6-15H2,1-5H3/t16-,17+,18?,23+/m0/s1
InChIKeyCJVOPZYWVYWPDK-MAMDQWKRSA-N
XLogP4.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

(7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(7aR)-1-[(6S)-2,10-dimethyl-3-oxo-2,10-bis(trimethylsilyloxy)undecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 158734360
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,10-dimethylundecan-3-one
CID 135769208
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one
CID 142965990
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 158638014
(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 158798610

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 71051330) is (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(O)CCC[C@@H](CCC(=O)C(C)(C)O)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is CJVOPZYWVYWPDK-MAMDQWKRSA-N. The full InChI is InChI=1S/C23H40O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-18,26-27H,6-15H2,1-5H3/t16-,17+,18?,23+/m0/s1.
What are the key properties of (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 380.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 71051330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).