(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one

C28H44O2 — CID 143259353

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)C(C)(C)C)CC[C@@H]23)CCCC1O
InChIInChI=1S/C28H44O2/c1-19(12-17-26(30)27(3,4)5)23-15-16-24-22(10-8-18-28(23,24)6)14-13-21-9-7-11-25(29)20(21)2/h13-14,19,23-25,29H,2,7-12,15-18H2,1,3-6H3/b21-13-,22-14+/t19-,23-,24+,25?,28-/m1/s1
InChIKeyQXIIFCNXOUUCPI-KICUNXDRSA-N
MW412.66 g/mol
LogP7.19
Rot. Bonds5

About (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one (PubChem CID 143259353) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
PubChem CID143259353
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)C(C)(C)C)CC[C@@H]23)CCCC1O
InChIInChI=1S/C28H44O2/c1-19(12-17-26(30)27(3,4)5)23-15-16-24-22(10-8-18-28(23,24)6)14-13-21-9-7-11-25(29)20(21)2/h13-14,19,23-25,29H,2,7-12,15-18H2,1,3-6H3/b21-13-,22-14+/t19-,23-,24+,25?,28-/m1/s1
InChIKeyQXIIFCNXOUUCPI-KICUNXDRSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one with MolForge

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Related Compounds

1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
CID 143259339
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881287
N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide
CID 143259306
(3Z)-3-[(2E)-2-[7a-methyl-1-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043411
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881395
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10094239
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54500903
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6443843
7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one
CID 148551323
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87775809
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one (CID 143259353) is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)C(C)(C)C)CC[C@@H]23)CCCC1O.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one?
The InChIKey is QXIIFCNXOUUCPI-KICUNXDRSA-N. The full InChI is InChI=1S/C28H44O2/c1-19(12-17-26(30)27(3,4)5)23-15-16-24-22(10-8-18-28(23,24)6)14-13-21-9-7-11-25(29)20(21)2/h13-14,19,23-25,29H,2,7-12,15-18H2,1,3-6H3/b21-13-,22-14+/t19-,23-,24+,25?,28-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one?
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one has a molecular weight of 412.66 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one is sourced from PubChem (CID 143259353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).