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

C21H40O3Si2 — CID 10046323

IUPAC(3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(C=O)=CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-17-13-15-11-12-16(14-22)18(15)19(17)24-26(9,10)21(4,5)6/h12,14-15,17-19H,11,13H2,1-10H3/t15-,17-,18+,19-/m1/s1
InChIKeyGRQHPFBNRXZSOG-OQIJWPOYSA-N
MW396.72 g/mol
LogP5.93
Rot. Bonds5

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

(3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde (PubChem CID 10046323) has the molecular formula C21H40O3Si2 and a molecular weight of 396.72 g/mol. Its IUPAC name is (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde.

Molecular Properties

Compound Name(3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
PubChem CID10046323
Molecular FormulaC21H40O3Si2
Molecular Weight396.72 g/mol
Exact Mass396.25
IUPAC Name(3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(C=O)=CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-17-13-15-11-12-16(14-22)18(15)19(17)24-26(9,10)21(4,5)6/h12,14-15,17-19H,11,13H2,1-10H3/t15-,17-,18+,19-/m1/s1
InChIKeyGRQHPFBNRXZSOG-OQIJWPOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 55.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The IUPAC name of (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde (CID 10046323) is (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde.
What is the SMILES notation for (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The canonical SMILES for (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(C=O)=CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The InChIKey is GRQHPFBNRXZSOG-OQIJWPOYSA-N. The full InChI is InChI=1S/C21H40O3Si2/c1-20(2,3)25(7,8)23-17-13-15-11-12-16(14-22)18(15)19(17)24-26(9,10)21(4,5)6/h12,14-15,17-19H,11,13H2,1-10H3/t15-,17-,18+,19-/m1/s1.
What are the key properties of (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
(3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde has a molecular weight of 396.72 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde is sourced from PubChem (CID 10046323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).