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

C31H60O3Si2 — CID 70438378

IUPAC(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-21(2)20-31(10,11)27(34-36(14,15)30(7,8)9)17-16-23-24-18-22(3)28(32)25(24)19-26(23)33-35(12,13)29(4,5)6/h16-17,21,23-28,32H,3,18-20H2,1-2,4-15H3/b17-16+/t23-,24-,25-,26+,27?,28?/m0/s1
InChIKeyQHPGJCFOFZJVOP-LEOJCYBHSA-N
MW536.99 g/mol
LogP8.97
Rot. Bonds9

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

(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 70438378) has the molecular formula C31H60O3Si2 and a molecular weight of 536.99 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID70438378
Molecular FormulaC31H60O3Si2
Molecular Weight536.99 g/mol
Exact Mass536.41
IUPAC Name(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-21(2)20-31(10,11)27(34-36(14,15)30(7,8)9)17-16-23-24-18-22(3)28(32)25(24)19-26(23)33-35(12,13)29(4,5)6/h16-17,21,23-28,32H,3,18-20H2,1-2,4-15H3/b17-16+/t23-,24-,25-,26+,27?,28?/m0/s1
InChIKeyQHPGJCFOFZJVOP-LEOJCYBHSA-N
XLogP8.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 58.97
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 (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 70438378) is (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C=C1C[C@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O.
What is the InChIKey of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is QHPGJCFOFZJVOP-LEOJCYBHSA-N. The full InChI is InChI=1S/C31H60O3Si2/c1-21(2)20-31(10,11)27(34-36(14,15)30(7,8)9)17-16-23-24-18-22(3)28(32)25(24)19-26(23)33-35(12,13)29(4,5)6/h16-17,21,23-28,32H,3,18-20H2,1-2,4-15H3/b17-16+/t23-,24-,25-,26+,27?,28?/m0/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 536.99 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 70438378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).