2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal

C25H38O4Si — CID 156672784

IUPAC2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal
SMILESCC(C)(C=O)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1CC(=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H38O4Si/c1-23(2,3)30(8,9)29-21-13-16(24(4,5)15-26)12-20-22(21)18-14-17(27)10-11-19(18)25(6,7)28-20/h12-13,15,18-19H,10-11,14H2,1-9H3/t18-,19-/m1/s1
InChIKeyRUERLOXCIGZFIC-RTBURBONSA-N
MW430.66 g/mol
LogP6.17
Rot. Bonds4

About 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal

2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal (PubChem CID 156672784) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal
PubChem CID156672784
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Name2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal
SMILESCC(C)(C=O)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1CC(=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H38O4Si/c1-23(2,3)30(8,9)29-21-13-16(24(4,5)15-26)12-20-22(21)18-14-17(27)10-11-19(18)25(6,7)28-20/h12-13,15,18-19H,10-11,14H2,1-9H3/t18-,19-/m1/s1
InChIKeyRUERLOXCIGZFIC-RTBURBONSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal?
The IUPAC name of 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal (CID 156672784) is 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal?
The canonical SMILES for 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal is CC(C)(C=O)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1CC(=O)CC[C@H]1C(C)(C)O2.
What is the InChIKey of 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal?
The InChIKey is RUERLOXCIGZFIC-RTBURBONSA-N. The full InChI is InChI=1S/C25H38O4Si/c1-23(2,3)30(8,9)29-21-13-16(24(4,5)15-26)12-20-22(21)18-14-17(27)10-11-19(18)25(6,7)28-20/h12-13,15,18-19H,10-11,14H2,1-9H3/t18-,19-/m1/s1.
What are the key properties of 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal?
2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal has a molecular weight of 430.66 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal is sourced from PubChem (CID 156672784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).