(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol

C21H40O4Si — CID 134942045

IUPAC(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
SMILESCC[Si](CC)(CC)OC[C@H]1[C@@](C)(O)C=C[C@@]2(C)[C@@H](OCOC)CC[C@@]12C
InChIInChI=1S/C21H40O4Si/c1-8-26(9-2,10-3)25-15-17-19(4)12-11-18(24-16-23-7)20(19,5)13-14-21(17,6)22/h13-14,17-18,22H,8-12,15-16H2,1-7H3/t17-,18+,19+,20+,21+/m1/s1
InChIKeyDVRUWXCCUAIDKS-SYAJIYQZSA-N
MW384.63 g/mol
LogP4.74
Rot. Bonds9

About (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol

(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol (PubChem CID 134942045) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol.

Molecular Properties

Compound Name(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
PubChem CID134942045
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol
SMILESCC[Si](CC)(CC)OC[C@H]1[C@@](C)(O)C=C[C@@]2(C)[C@@H](OCOC)CC[C@@]12C
InChIInChI=1S/C21H40O4Si/c1-8-26(9-2,10-3)25-15-17-19(4)12-11-18(24-16-23-7)20(19,5)13-14-21(17,6)22/h13-14,17-18,22H,8-12,15-16H2,1-7H3/t17-,18+,19+,20+,21+/m1/s1
InChIKeyDVRUWXCCUAIDKS-SYAJIYQZSA-N
XLogP4.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880486
[(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,3aS,7aS)-7a-methyl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934597
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
CID 57110528
(E,3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
CID 67860020
(4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]-4-[2-(methoxymethoxy)ethyl]-1-methylcyclohex-2-en-1-ol
CID 10971353
(1S,2S,5aS,9S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-9-prop-2-enyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-6,9-diol
CID 11540137
[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 44521738
(1'R,2R,3'R,4S,7aS)-3'-[tert-butyl(dimethyl)silyl]oxy-1'-ethenyl-2-(methoxymethoxy)spiro[1,2,5,6,7,7a-hexahydroindene-4,2'-cyclopentane]-1'-ol
CID 53381846
(1S,5S,7aS)-4-isobutyl-7a-methyl-1-{[2-(trimethylsilyl)ethoxy]methoxy}-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 99771688
(3aR,4R,5R,7aS)-4-(methoxymethoxymethyl)-7a-methyl-1-methylidene-5-prop-1-en-2-yl-2,3,4,5-tetrahydroindene-2,3a-diol
CID 100937721

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol?
The IUPAC name of (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol (CID 134942045) is (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol.
What is the SMILES notation for (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol?
The canonical SMILES for (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol is CC[Si](CC)(CC)OC[C@H]1[C@@](C)(O)C=C[C@@]2(C)[C@@H](OCOC)CC[C@@]12C.
What is the InChIKey of (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol?
The InChIKey is DVRUWXCCUAIDKS-SYAJIYQZSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-8-26(9-2,10-3)25-15-17-19(4)12-11-18(24-16-23-7)20(19,5)13-14-21(17,6)22/h13-14,17-18,22H,8-12,15-16H2,1-7H3/t17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol?
(1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol has a molecular weight of 384.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,5S,7aR)-1-(methoxymethoxy)-3a,5,7a-trimethyl-4-(triethylsilyloxymethyl)-1,2,3,4-tetrahydroinden-5-ol is sourced from PubChem (CID 134942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).