(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol

C27H46O2Si — CID 11796906

IUPAC(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C=C2C
InChIInChI=1S/C27H46O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h17-18,22-23,28H,4,11-16H2,1-3,5-10H3/t18-,22-,23+,26-,27-/m0/s1
InChIKeyRZZFRRXQBUQRFI-NFDRKMGOSA-N
MW430.75 g/mol
LogP7.42
Rot. Bonds6

About (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol

(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 11796906) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
PubChem CID11796906
Molecular FormulaC27H46O2Si
Molecular Weight430.75 g/mol
Exact Mass430.33
IUPAC Name(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
SMILESC=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C=C2C
InChIInChI=1S/C27H46O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h17-18,22-23,28H,4,11-16H2,1-3,5-10H3/t18-,22-,23+,26-,27-/m0/s1
InChIKeyRZZFRRXQBUQRFI-NFDRKMGOSA-N
XLogP7.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.42
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'}

Analyze (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol with MolForge

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Related Compounds

2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol
CID 11255167
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1S,3aR,4R,7S)-7-(2-hydroxypropan-2-yl)-1-methyl-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,7-tetrahydro-2H-azulen-1-ol
CID 102158595
(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]ethanol
CID 11618686
2-[(1R,3aR,7aS)-7a-methyl-1-(6-methyl-6-trimethylsilyloxyheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 69530086
(2E)-2-[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 71120336
5-[hydroxy(dimethyl)silyl]-2-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]-5-methylhexan-2-ol
CID 173695391
(1R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-(6-methyl-6-triethylsilyloxyheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylidenecyclohex-4-ene-1,3-diol
CID 173710928
(2R,3R,4S,11R,12S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,15-dimethyltetracyclo[9.4.0.02,4.03,8]pentadeca-7,14-dien-1-ol
CID 10023200
(1R,2S,5R)-1,4-dimethyl-2-(2-methylcyclopenten-1-yl)-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol
CID 10490517
(1S,2R,4S,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-ol
CID 10550714

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol (CID 11796906) is (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol is C=C1[C@H]2CC[C@]1(C)[C@@](O)(C1=C(C)CC[C@@H]1[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C=C2C.
What is the InChIKey of (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is RZZFRRXQBUQRFI-NFDRKMGOSA-N. The full InChI is InChI=1S/C27H46O2Si/c1-18(14-16-29-30(9,10)25(5,6)7)23-12-11-19(2)24(23)27(28)17-20(3)22-13-15-26(27,8)21(22)4/h17-18,22-23,28H,4,11-16H2,1-3,5-10H3/t18-,22-,23+,26-,27-/m0/s1.
What are the key properties of (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol?
(1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 430.75 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-1,4-dimethyl-8-methylidenebicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 11796906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).