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

C31H60O3Si2 — CID 57242801

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@@H]2[C@H](C=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-15-16-19-31(9,10)27(34-36(13,14)30(6,7)8)18-17-23-24-20-22(2)28(32)25(24)21-26(23)33-35(11,12)29(3,4)5/h17-18,23-28,32H,2,15-16,19-21H2,1,3-14H3/t23-,24+,25-,26+,27?,28?/m0/s1
InChIKeyWOAGGLDSUFHMIS-KELJZZEWSA-N
MW536.99 g/mol
LogP9.11
Rot. Bonds10

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 57242801) has the molecular formula C31H60O3Si2 and a molecular weight of 536.99 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID57242801
Molecular FormulaC31H60O3Si2
Molecular Weight536.99 g/mol
Exact Mass536.41
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@@H]2[C@H](C=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-15-16-19-31(9,10)27(34-36(13,14)30(6,7)8)18-17-23-24-20-22(2)28(32)25(24)21-26(23)33-35(11,12)29(3,4)5/h17-18,23-28,32H,2,15-16,19-21H2,1,3-14H3/t23-,24+,25-,26+,27?,28?/m0/s1
InChIKeyWOAGGLDSUFHMIS-KELJZZEWSA-N
XLogP9.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 59.11
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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 57242801) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C=C1C[C@@H]2[C@H](C=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is WOAGGLDSUFHMIS-KELJZZEWSA-N. The full InChI is InChI=1S/C31H60O3Si2/c1-15-16-19-31(9,10)27(34-36(13,14)30(6,7)8)18-17-23-24-20-22(2)28(32)25(24)21-26(23)33-35(11,12)29(3,4)5/h17-18,23-28,32H,2,15-16,19-21H2,1,3-14H3/t23-,24+,25-,26+,27?,28?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-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 9.11, 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-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 57242801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).