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

C30H58O3Si2 — CID 57138633

IUPAC(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@@H]2[C@H](C=CCC(C)(CCCC)O[Si](C)(C)CCCC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C30H58O3Si2/c1-12-14-18-30(7,33-34(8,9)20-15-13-2)19-16-17-24-25-21-23(3)28(31)26(25)22-27(24)32-35(10,11)29(4,5)6/h16-17,24-28,31H,3,12-15,18-22H2,1-2,4-11H3/t24-,25+,26-,27-,28?,30?/m0/s1
InChIKeyRBDIBAXVCKQUHH-XWTPFDRJSA-N
MW522.96 g/mol
LogP8.87
Rot. Bonds13

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

(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 57138633) has the molecular formula C30H58O3Si2 and a molecular weight of 522.96 g/mol. Its IUPAC name is (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID57138633
Molecular FormulaC30H58O3Si2
Molecular Weight522.96 g/mol
Exact Mass522.39
IUPAC Name(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=C1C[C@@H]2[C@H](C=CCC(C)(CCCC)O[Si](C)(C)CCCC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C30H58O3Si2/c1-12-14-18-30(7,33-34(8,9)20-15-13-2)19-16-17-24-25-21-23(3)28(31)26(25)22-27(24)32-35(10,11)29(4,5)6/h16-17,24-28,31H,3,12-15,18-22H2,1-2,4-11H3/t24-,25+,26-,27-,28?,30?/m0/s1
InChIKeyRBDIBAXVCKQUHH-XWTPFDRJSA-N
XLogP8.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 58.87
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,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 57138633) is (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C=C1C[C@@H]2[C@H](C=CCC(C)(CCCC)O[Si](C)(C)CCCC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O.
What is the InChIKey of (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is RBDIBAXVCKQUHH-XWTPFDRJSA-N. The full InChI is InChI=1S/C30H58O3Si2/c1-12-14-18-30(7,33-34(8,9)20-15-13-2)19-16-17-24-25-21-23(3)28(31)26(25)22-27(24)32-35(10,11)29(4,5)6/h16-17,24-28,31H,3,12-15,18-22H2,1-2,4-11H3/t24-,25+,26-,27-,28?,30?/m0/s1.
What are the key properties of (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 522.96 g/mol, XLogP of 8.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 57138633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).