[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C31H58O5Si — CID 10768757

IUPAC[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)CCC1OCCO1
InChIInChI=1S/C31H58O5Si/c1-23(13-14-24(30(5,6)35-22-32-8)15-18-28-33-20-21-34-28)25-16-17-26-27(12-11-19-31(25,26)7)36-37(9,10)29(2,3)4/h13-14,23-28H,11-12,15-22H2,1-10H3/b14-13+/t23-,24-,25-,26+,27+,31-/m1/s1
InChIKeyPVUOUSYWFPXUEN-DUSOFAATSA-N
MW538.89 g/mol
LogP7.95
Rot. Bonds12

About [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10768757) has the molecular formula C31H58O5Si and a molecular weight of 538.89 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10768757
Molecular FormulaC31H58O5Si
Molecular Weight538.89 g/mol
Exact Mass538.41
IUPAC Name[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)CCC1OCCO1
InChIInChI=1S/C31H58O5Si/c1-23(13-14-24(30(5,6)35-22-32-8)15-18-28-33-20-21-34-28)25-16-17-26-27(12-11-19-31(25,26)7)36-37(9,10)29(2,3)4/h13-14,23-28H,11-12,15-22H2,1-10H3/b14-13+/t23-,24-,25-,26+,27+,31-/m1/s1
InChIKeyPVUOUSYWFPXUEN-DUSOFAATSA-N
XLogP7.95
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 10768757) is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)CCC1OCCO1.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PVUOUSYWFPXUEN-DUSOFAATSA-N. The full InChI is InChI=1S/C31H58O5Si/c1-23(13-14-24(30(5,6)35-22-32-8)15-18-28-33-20-21-34-28)25-16-17-26-27(12-11-19-31(25,26)7)36-37(9,10)29(2,3)4/h13-14,23-28H,11-12,15-22H2,1-10H3/b14-13+/t23-,24-,25-,26+,27+,31-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 538.89 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10768757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).