(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C30H50O2Si — CID 11733443

IUPAC(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[13CH2][C@@]2(O)[13C]#C[C@]12C[C@H]1CCC2=[13CH2]
InChIInChI=1S/C30H50O2Si/c1-22(11-9-16-27(3,4)32-33(6,7)8)25-14-15-26-28(25,5)17-10-18-30(26,31)20-19-29-21-24(29)13-12-23(29)2/h22,24-26,31H,2,9-18,21H2,1,3-8H3/t22-,24-,25-,26-,28-,29-,30-/m1/s1/i2+1,18+1,20+1
InChIKeyBJRDRTHWKOJMRM-PTBRAJNCSA-N
MW473.79 g/mol
LogP7.73
Rot. Bonds7

About (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 11733443) has the molecular formula C30H50O2Si and a molecular weight of 473.79 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID11733443
Molecular FormulaC30H50O2Si
Molecular Weight473.79 g/mol
Exact Mass473.37
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[13CH2][C@@]2(O)[13C]#C[C@]12C[C@H]1CCC2=[13CH2]
InChIInChI=1S/C30H50O2Si/c1-22(11-9-16-27(3,4)32-33(6,7)8)25-14-15-26-28(25,5)17-10-18-30(26,31)20-19-29-21-24(29)13-12-23(29)2/h22,24-26,31H,2,9-18,21H2,1,3-8H3/t22-,24-,25-,26-,28-,29-,30-/m1/s1/i2+1,18+1,20+1
InChIKeyBJRDRTHWKOJMRM-PTBRAJNCSA-N
XLogP7.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Related Compounds

[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
CID 11442946
[(1S,5R)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91329862
[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11388487
[3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91376278
[(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 57276709
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723
[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 11763738
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylidenecyclohexan-1-ol
CID 71525774
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-amine
CID 158213062
[(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane
CID 101099410
[10,13-dimethyl-17-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6427406

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 11733443) is (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[13CH2][C@@]2(O)[13C]#C[C@]12C[C@H]1CCC2=[13CH2].
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is BJRDRTHWKOJMRM-PTBRAJNCSA-N. The full InChI is InChI=1S/C30H50O2Si/c1-22(11-9-16-27(3,4)32-33(6,7)8)25-14-15-26-28(25,5)17-10-18-30(26,31)20-19-29-21-24(29)13-12-23(29)2/h22,24-26,31H,2,9-18,21H2,1,3-8H3/t22-,24-,25-,26-,28-,29-,30-/m1/s1/i2+1,18+1,20+1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 473.79 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-4-[2-[(1R,5R)-2-(113C)methylidene-1-bicyclo[3.1.0]hexanyl](113C)ethynyl]-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 11733443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).