(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran

C20H26O2 — CID 70617623

IUPAC(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran
SMILESCC=C1CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O2/c1-4-14-12-22-19-18-7-5-13-11-15(21-3)6-8-16(13)17(18)9-10-20(14,19)2/h4,6,8,11,17-19H,5,7,9-10,12H2,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyDCBBZWBORXCGFU-YSTOQKLRSA-N
MW298.43 g/mol
LogP4.49
Rot. Bonds1

About (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran

(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran (PubChem CID 70617623) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran.

Molecular Properties

Compound Name(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran
PubChem CID70617623
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran
SMILESCC=C1CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C20H26O2/c1-4-14-12-22-19-18-7-5-13-11-15(21-3)6-8-16(13)17(18)9-10-20(14,19)2/h4,6,8,11,17-19H,5,7,9-10,12H2,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyDCBBZWBORXCGFU-YSTOQKLRSA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran?
The IUPAC name of (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran (CID 70617623) is (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran.
What is the SMILES notation for (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran?
The canonical SMILES for (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran is CC=C1CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran?
The InChIKey is DCBBZWBORXCGFU-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H26O2/c1-4-14-12-22-19-18-7-5-13-11-15(21-3)6-8-16(13)17(18)9-10-20(14,19)2/h4,6,8,11,17-19H,5,7,9-10,12H2,1-3H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran?
(3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran has a molecular weight of 298.43 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9bS,11aR)-1-ethylidene-7-methoxy-11a-methyl-3b,4,5,9b,10,11-hexahydro-3aH-naphtho[1,2-g][1]benzofuran is sourced from PubChem (CID 70617623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).