(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol

C20H38O3Si — CID 99771688

IUPAC(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H38O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,18-19,21H,7-14H2,1-6H3/t18-,19-,20-/m0/s1
InChIKeyWUECEMOVPCTGRY-UFYCRDLUSA-N
MW354.61 g/mol
LogP4.98
Rot. Bonds8

About (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol

(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 99771688) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID99771688
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H38O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,18-19,21H,7-14H2,1-6H3/t18-,19-,20-/m0/s1
InChIKeyWUECEMOVPCTGRY-UFYCRDLUSA-N
XLogP4.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880423
(1S,5S,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880486
2-[[(1S,5S,7aS)-7a-methyl-4-propan-2-yl-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 134880618
[(1S,3aS,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934009
[(1S,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-yl]methanol
CID 134934079
(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
CID 134942045
2-[[(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-5-(tributylstannylmethoxy)-1,2,3,5,6,7-hexahydroinden-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 162417033
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
(1S)-4,4-dimethyl-3-[3-(oxan-2-yloxy)propyl]-2-(trimethylsilylmethyl)cyclopent-2-en-1-ol
CID 101624188
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482532
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol (CID 99771688) is (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol is CC(C)CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is WUECEMOVPCTGRY-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-15(2)13-16-17-7-8-19(20(17,3)10-9-18(16)21)23-14-22-11-12-24(4,5)6/h15,18-19,21H,7-14H2,1-6H3/t18-,19-,20-/m0/s1.
What are the key properties of (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol?
(1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 354.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 99771688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).