(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde

C24H42O2Si — CID 53375282

IUPAC(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)CC(C=O)CC3
InChIInChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-13-14-24(6)19-11-9-17(16-25)15-18(19)10-12-20(24)23(21,4)5/h16-17,20-21H,9-15H2,1-8H3/t17?,20-,21-,24+/m0/s1
InChIKeyWZARIVRHHADTEE-QPZUDQNTSA-N
MW390.68 g/mol
LogP6.91
Rot. Bonds3

About (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde

(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde (PubChem CID 53375282) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde.

Molecular Properties

Compound Name(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
PubChem CID53375282
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)CC(C=O)CC3
InChIInChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-13-14-24(6)19-11-9-17(16-25)15-18(19)10-12-20(24)23(21,4)5/h16-17,20-21H,9-15H2,1-8H3/t17?,20-,21-,24+/m0/s1
InChIKeyWZARIVRHHADTEE-QPZUDQNTSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The IUPAC name of (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde (CID 53375282) is (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde.
What is the SMILES notation for (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The canonical SMILES for (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C3=C(CC[C@@H]12)CC(C=O)CC3.
What is the InChIKey of (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The InChIKey is WZARIVRHHADTEE-QPZUDQNTSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-13-14-24(6)19-11-9-17(16-25)15-18(19)10-12-20(24)23(21,4)5/h16-17,20-21H,9-15H2,1-8H3/t17?,20-,21-,24+/m0/s1.
What are the key properties of (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
(4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde has a molecular weight of 390.68 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-1,2,3,4,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde is sourced from PubChem (CID 53375282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).