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

C31H60O3Si2 — CID 22850300

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-14-15-16-22(2)19-24(33-35(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)34-36(12,13)31(7,8)9/h17-18,22,24-29,32H,3,14-16,19-21H2,1-2,4-13H3/b18-17+/t22-,24-,25+,26-,27+,28-,29?/m1/s1
InChIKeyWIFUUGWOYXNDCT-VTDDELISSA-N
MW536.99 g/mol
LogP9.11
Rot. Bonds11

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 22850300) 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-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID22850300
Molecular FormulaC31H60O3Si2
Molecular Weight536.99 g/mol
Exact Mass536.41
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O
InChIInChI=1S/C31H60O3Si2/c1-14-15-16-22(2)19-24(33-35(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)34-36(12,13)31(7,8)9/h17-18,22,24-29,32H,3,14-16,19-21H2,1-2,4-13H3/b18-17+/t22-,24-,25+,26-,27+,28-,29?/m1/s1
InChIKeyWIFUUGWOYXNDCT-VTDDELISSA-N
XLogP9.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 22850300) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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](C[C@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is WIFUUGWOYXNDCT-VTDDELISSA-N. The full InChI is InChI=1S/C31H60O3Si2/c1-14-15-16-22(2)19-24(33-35(10,11)30(4,5)6)17-18-25-26-20-23(3)29(32)27(26)21-28(25)34-36(12,13)31(7,8)9/h17-18,22,24-29,32H,3,14-16,19-21H2,1-2,4-13H3/b18-17+/t22-,24-,25+,26-,27+,28-,29?/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-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, 11 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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 22850300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).