(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde

C29H52O3Si2 — CID 57041631

IUPAC(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C29H52O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,20,22-27H,11-14,18-19H2,1-10H3/t23-,24-,25-,26+,27+/m0/s1
InChIKeyGOAUSTNRFVDKHQ-AFTJIJFZSA-N
MW504.90 g/mol
LogP8.29
Rot. Bonds8

About (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde

(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde (PubChem CID 57041631) has the molecular formula C29H52O3Si2 and a molecular weight of 504.90 g/mol. Its IUPAC name is (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde.

Molecular Properties

Compound Name(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde
PubChem CID57041631
Molecular FormulaC29H52O3Si2
Molecular Weight504.90 g/mol
Exact Mass504.35
IUPAC Name(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C29H52O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,20,22-27H,11-14,18-19H2,1-10H3/t23-,24-,25-,26+,27+/m0/s1
InChIKeyGOAUSTNRFVDKHQ-AFTJIJFZSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde?
The IUPAC name of (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde (CID 57041631) is (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde.
What is the SMILES notation for (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde?
The canonical SMILES for (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC(C=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1.
What is the InChIKey of (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde?
The InChIKey is GOAUSTNRFVDKHQ-AFTJIJFZSA-N. The full InChI is InChI=1S/C29H52O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,20,22-27H,11-14,18-19H2,1-10H3/t23-,24-,25-,26+,27+/m0/s1.
What are the key properties of (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde?
(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde has a molecular weight of 504.90 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carbaldehyde is sourced from PubChem (CID 57041631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).