methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate

C21H22O3 — CID 6452044

IUPACmethyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)C1=CC=CC2(C)[C@@H]1C=C[C@H]1C=c3c(C)c(C)oc3=C[C@H]12
InChIInChI=1S/C21H22O3/c1-12-13(2)24-19-11-18-14(10-16(12)19)7-8-17-15(20(22)23-4)6-5-9-21(17,18)3/h5-11,14,17-18H,1-4H3/t14-,17+,18+,21?/m0/s1
InChIKeyWGCKZFPSDZZTHX-UXFJYJMNSA-N
MW322.40 g/mol
LogP2.56
Rot. Bonds1

About methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate

methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate (PubChem CID 6452044) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID6452044
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate
SMILESCOC(=O)C1=CC=CC2(C)[C@@H]1C=C[C@H]1C=c3c(C)c(C)oc3=C[C@H]12
InChIInChI=1S/C21H22O3/c1-12-13(2)24-19-11-18-14(10-16(12)19)7-8-17-15(20(22)23-4)6-5-9-21(17,18)3/h5-11,14,17-18H,1-4H3/t14-,17+,18+,21?/m0/s1
InChIKeyWGCKZFPSDZZTHX-UXFJYJMNSA-N
XLogP2.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The IUPAC name of methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate (CID 6452044) is methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The canonical SMILES for methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate is COC(=O)C1=CC=CC2(C)[C@@H]1C=C[C@H]1C=c3c(C)c(C)oc3=C[C@H]12.
What is the InChIKey of methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate?
The InChIKey is WGCKZFPSDZZTHX-UXFJYJMNSA-N. The full InChI is InChI=1S/C21H22O3/c1-12-13(2)24-19-11-18-14(10-16(12)19)7-8-17-15(20(22)23-4)6-5-9-21(17,18)3/h5-11,14,17-18H,1-4H3/t14-,17+,18+,21?/m0/s1.
What are the key properties of methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate?
methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,11aS)-8,9,11b-trimethyl-6a,11a-dihydro-4aH-naphtho[2,1-f][1]benzofuran-4-carboxylate is sourced from PubChem (CID 6452044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).