[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane

C32H60O4Si — CID 10075870

IUPAC[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C1CO1)O2
InChIInChI=1S/C32H60O4Si/c1-10-23(5)14-16-28-24(6)18-20-32(34-28)21-19-26(8)31(35-32)25(7)15-17-29(27(9)30-22-33-30)36-37(11-2,12-3)13-4/h10,23-31H,1,11-22H2,2-9H3/t23-,24-,25-,26+,27+,28+,29+,30?,31+,32-/m1/s1
InChIKeyYJHPJBJETBCPBL-VOAAUPHFSA-N
MW536.91 g/mol
LogP8.76
Rot. Bonds15

About [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane

[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane (PubChem CID 10075870) has the molecular formula C32H60O4Si and a molecular weight of 536.91 g/mol. Its IUPAC name is [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane
PubChem CID10075870
Molecular FormulaC32H60O4Si
Molecular Weight536.91 g/mol
Exact Mass536.43
IUPAC Name[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C1CO1)O2
InChIInChI=1S/C32H60O4Si/c1-10-23(5)14-16-28-24(6)18-20-32(34-28)21-19-26(8)31(35-32)25(7)15-17-29(27(9)30-22-33-30)36-37(11-2,12-3)13-4/h10,23-31H,1,11-22H2,2-9H3/t23-,24-,25-,26+,27+,28+,29+,30?,31+,32-/m1/s1
InChIKeyYJHPJBJETBCPBL-VOAAUPHFSA-N
XLogP8.76
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane (CID 10075870) is [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane is C=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C1CO1)O2.
What is the InChIKey of [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane?
The InChIKey is YJHPJBJETBCPBL-VOAAUPHFSA-N. The full InChI is InChI=1S/C32H60O4Si/c1-10-23(5)14-16-28-24(6)18-20-32(34-28)21-19-26(8)31(35-32)25(7)15-17-29(27(9)30-22-33-30)36-37(11-2,12-3)13-4/h10,23-31H,1,11-22H2,2-9H3/t23-,24-,25-,26+,27+,28+,29+,30?,31+,32-/m1/s1.
What are the key properties of [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane?
[(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane has a molecular weight of 536.91 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-2-(oxiran-2-yl)heptan-3-yl]oxy-triethylsilane is sourced from PubChem (CID 10075870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).