(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol

C23H43IO2Si — CID 10896441

IUPAC(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=CCC[C@@H](O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CI
InChIInChI=1S/C23H43IO2Si/c1-17(2)10-8-11-20(25)18-13-14-19-21(12-9-15-23(18,19)16-24)26-27(6,7)22(3,4)5/h10,18-21,25H,8-9,11-16H2,1-7H3/t18-,19+,20-,21+,23+/m1/s1
InChIKeyIAWFVNSHIKOKLF-YBNCXLCVSA-N
MW506.59 g/mol
LogP7.12
Rot. Bonds7

About (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol

(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol (PubChem CID 10896441) has the molecular formula C23H43IO2Si and a molecular weight of 506.59 g/mol. Its IUPAC name is (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol
PubChem CID10896441
Molecular FormulaC23H43IO2Si
Molecular Weight506.59 g/mol
Exact Mass506.21
IUPAC Name(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=CCC[C@@H](O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CI
InChIInChI=1S/C23H43IO2Si/c1-17(2)10-8-11-20(25)18-13-14-19-21(12-9-15-23(18,19)16-24)26-27(6,7)22(3,4)5/h10,18-21,25H,8-9,11-16H2,1-7H3/t18-,19+,20-,21+,23+/m1/s1
InChIKeyIAWFVNSHIKOKLF-YBNCXLCVSA-N
XLogP7.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol with MolForge

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Related Compounds

(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58221243
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
CID 134931506
4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol
CID 162418352
(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
CID 11749341
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 10521012
[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10765875
(2R)-2-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 10881893
Tert-butyl{[(1z,3ar,4s,7as)-1-ethylidene-7a-methyloctahydro-1h-inden-4-yl]oxy}dimethylsilane
CID 11000905
(2R,3E,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 11243853
[(1E,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11781393
3-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-but-3-en-1-ol
CID 12990845
octahydro-1-[3-((1,1-dimethylethyl)-dimethylsilyloxy)-1,5-dimethyl-5-hexenyl)-7a-methyl-1H-inden-4-ol
CID 13687598

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol?
The IUPAC name of (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol (CID 10896441) is (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol.
What is the SMILES notation for (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol?
The canonical SMILES for (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol is CC(C)=CCC[C@@H](O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12CI.
What is the InChIKey of (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol?
The InChIKey is IAWFVNSHIKOKLF-YBNCXLCVSA-N. The full InChI is InChI=1S/C23H43IO2Si/c1-17(2)10-8-11-20(25)18-13-14-19-21(12-9-15-23(18,19)16-24)26-27(6,7)22(3,4)5/h10,18-21,25H,8-9,11-16H2,1-7H3/t18-,19+,20-,21+,23+/m1/s1.
What are the key properties of (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol?
(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol has a molecular weight of 506.59 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol is sourced from PubChem (CID 10896441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).