[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane

C26H48O3Si — CID 16743479

IUPAC[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)C/C=C/[C@H]1C[C@@]12CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C26H48O3Si/c1-23(2,3)30(8,9)29-22-13-11-16-25(6)21(22)14-17-26(25)18-20(26)12-10-15-24(4,5)28-19-27-7/h10,12,20-22H,11,13-19H2,1-9H3/b12-10+/t20-,21-,22-,25-,26-/m0/s1
InChIKeyKBMJWOLDEFFJDN-GGXJOFITSA-N
MW436.75 g/mol
LogP7.33
Rot. Bonds8

About [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane

[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 16743479) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID16743479
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)C/C=C/[C@H]1C[C@@]12CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C
InChIInChI=1S/C26H48O3Si/c1-23(2,3)30(8,9)29-22-13-11-16-25(6)21(22)14-17-26(25)18-20(26)12-10-15-24(4,5)28-19-27-7/h10,12,20-22H,11,13-19H2,1-9H3/b12-10+/t20-,21-,22-,25-,26-/m0/s1
InChIKeyKBMJWOLDEFFJDN-GGXJOFITSA-N
XLogP7.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(3aR,4S,7aS)-1-[(3S)-7-(methoxymethoxy)-2,2,7-trimethyloctan-3-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 10767094
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane
CID 54218450
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(8R)-8-[(1R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-2-methylnona-3,5-dien-2-ol
CID 57139542
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane;tert-butyl-[[(1Z)-1-[5-(methoxymethoxy)-5-methylhexylidene]-2,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy]-dimethylsilane
CID 54218448
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
[(2R,3E,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-[5-(methoxymethoxy)-5-methylhexylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl] N-phenylcarbamate
CID 10698098
[(1R,3aR,4S,7aR)-7a-methyl-1-pent-4-yn-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105626

Frequently Asked Questions

What is the IUPAC name of [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane (CID 16743479) is [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)C/C=C/[C@H]1C[C@@]12CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]12C.
What is the InChIKey of [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KBMJWOLDEFFJDN-GGXJOFITSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-23(2,3)30(8,9)29-22-13-11-16-25(6)21(22)14-17-26(25)18-20(26)12-10-15-24(4,5)28-19-27-7/h10,12,20-22H,11,13-19H2,1-9H3/b12-10+/t20-,21-,22-,25-,26-/m0/s1.
What are the key properties of [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 436.75 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2'R,3aR,4S,7aS)-2'-[(E)-4-(methoxymethoxy)-4-methylpent-1-enyl]-7a-methylspiro[3,3a,4,5,6,7-hexahydro-2H-indene-1,1'-cyclopropane]-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 16743479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).