(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol

C31H58O3Si2 — CID 70438719

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=CC(C/C=C/[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O3Si2/c1-15-31(21-22(2)3,34-36(13,14)30(8,9)10)18-16-17-24-25-19-23(4)28(32)26(25)20-27(24)33-35(11,12)29(5,6)7/h15-17,22,24-28,32H,1,4,18-21H2,2-3,5-14H3/b17-16+/t24-,25+,26-,27+,28?,31?/m0/s1
InChIKeyKWVBIGYJUGWMBL-KREHNTCWSA-N
MW534.97 g/mol
LogP8.89
Rot. Bonds10

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol

(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 70438719) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID70438719
Molecular FormulaC31H58O3Si2
Molecular Weight534.97 g/mol
Exact Mass534.39
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=CC(C/C=C/[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O3Si2/c1-15-31(21-22(2)3,34-36(13,14)30(8,9)10)18-16-17-24-25-19-23(4)28(32)26(25)20-27(24)33-35(11,12)29(5,6)7/h15-17,22,24-28,32H,1,4,18-21H2,2-3,5-14H3/b17-16+/t24-,25+,26-,27+,28?,31?/m0/s1
InChIKeyKWVBIGYJUGWMBL-KREHNTCWSA-N
XLogP8.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 70438719) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C=CC(C/C=C/[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is KWVBIGYJUGWMBL-KREHNTCWSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-15-31(21-22(2)3,34-36(13,14)30(8,9)10)18-16-17-24-25-19-23(4)28(32)26(25)20-27(24)33-35(11,12)29(5,6)7/h15-17,22,24-28,32H,1,4,18-21H2,2-3,5-14H3/b17-16+/t24-,25+,26-,27+,28?,31?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 534.97 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 70438719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).