methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate

C26H42O3Si — CID 11247441

IUPACmethyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate
SMILESCC[Si](CC)(CC)OC12CCC=C(C(=O)OC)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C26H42O3Si/c1-8-30(9-2,10-3)29-26-15-11-12-21(24(27)28-7)23(26)18-20-13-14-22(19(4)5)25(20,6)16-17-26/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,25+,26?/m1/s1
InChIKeyRNFHLVDBDDYCJU-ZQLHYOEWSA-N
MW430.71 g/mol
LogP6.97
Rot. Bonds7

About methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate

methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate (PubChem CID 11247441) has the molecular formula C26H42O3Si and a molecular weight of 430.71 g/mol. Its IUPAC name is methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate
PubChem CID11247441
Molecular FormulaC26H42O3Si
Molecular Weight430.71 g/mol
Exact Mass430.29
IUPAC Namemethyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate
SMILESCC[Si](CC)(CC)OC12CCC=C(C(=O)OC)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C26H42O3Si/c1-8-30(9-2,10-3)29-26-15-11-12-21(24(27)28-7)23(26)18-20-13-14-22(19(4)5)25(20,6)16-17-26/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,25+,26?/m1/s1
InChIKeyRNFHLVDBDDYCJU-ZQLHYOEWSA-N
XLogP6.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate?
The IUPAC name of methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate (CID 11247441) is methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate.
What is the SMILES notation for methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate?
The canonical SMILES for methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate is CC[Si](CC)(CC)OC12CCC=C(C(=O)OC)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2.
What is the InChIKey of methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate?
The InChIKey is RNFHLVDBDDYCJU-ZQLHYOEWSA-N. The full InChI is InChI=1S/C26H42O3Si/c1-8-30(9-2,10-3)29-26-15-11-12-21(24(27)28-7)23(26)18-20-13-14-22(19(4)5)25(20,6)16-17-26/h12-13,18-19,22H,8-11,14-17H2,1-7H3/t22-,25+,26?/m1/s1.
What are the key properties of methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate?
methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate has a molecular weight of 430.71 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate is sourced from PubChem (CID 11247441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).