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

C29H54O3Si2 — CID 22850299

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C29H54O3Si2/c1-20-18-23-22(26(19-24(23)27(20)30)32-34(10,11)29(5,6)7)16-17-25(21-14-12-13-15-21)31-33(8,9)28(2,3)4/h16-17,21-27,30H,1,12-15,18-19H2,2-11H3/b17-16+/t22-,23+,24-,25+,26+,27?/m0/s1
InChIKeyPYPNMYXZMUKAIT-GSZPZRDMSA-N
MW506.92 g/mol
LogP8.09
Rot. Bonds7

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 22850299) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID22850299
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C29H54O3Si2/c1-20-18-23-22(26(19-24(23)27(20)30)32-34(10,11)29(5,6)7)16-17-25(21-14-12-13-15-21)31-33(8,9)28(2,3)4/h16-17,21-27,30H,1,12-15,18-19H2,2-11H3/b17-16+/t22-,23+,24-,25+,26+,27?/m0/s1
InChIKeyPYPNMYXZMUKAIT-GSZPZRDMSA-N
XLogP8.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.09
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'}

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

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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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 22850299) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[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-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is PYPNMYXZMUKAIT-GSZPZRDMSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-20-18-23-22(26(19-24(23)27(20)30)32-34(10,11)29(5,6)7)16-17-25(21-14-12-13-15-21)31-33(8,9)28(2,3)4/h16-17,21-27,30H,1,12-15,18-19H2,2-11H3/b17-16+/t22-,23+,24-,25+,26+,27?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 506.92 g/mol, XLogP of 8.09, 7 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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 22850299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).