(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C22H44O2Si — CID 58907929

IUPAC(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C22H44O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-20,23H,8-16H2,1-7H3/t17-,18+,19-,20-,22+/m0/s1
InChIKeyCTWDDEVSFDCSFM-UTNFEIGLSA-N
MW368.68 g/mol
LogP6.39
Rot. Bonds7

About (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 58907929) has the molecular formula C22H44O2Si and a molecular weight of 368.68 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID58907929
Molecular FormulaC22H44O2Si
Molecular Weight368.68 g/mol
Exact Mass368.31
IUPAC Name(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C22H44O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-20,23H,8-16H2,1-7H3/t17-,18+,19-,20-,22+/m0/s1
InChIKeyCTWDDEVSFDCSFM-UTNFEIGLSA-N
XLogP6.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.68
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 58907929) is (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is CTWDDEVSFDCSFM-UTNFEIGLSA-N. The full InChI is InChI=1S/C22H44O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-20,23H,8-16H2,1-7H3/t17-,18+,19-,20-,22+/m0/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 368.68 g/mol, XLogP of 6.39, 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)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 58907929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).