(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one

C18H20O3 — CID 102531092

IUPAC(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCOc1cccc2c1CC[C@H]1[C@H]3COC(=O)C3=CC[C@]21C
InChIInChI=1S/C18H20O3/c1-18-9-8-11-13(10-21-17(11)19)15(18)7-6-12-14(18)4-3-5-16(12)20-2/h3-5,8,13,15H,6-7,9-10H2,1-2H3/t13-,15-,18+/m0/s1
InChIKeyVJQZBENEYSMBQO-DHSIGJKJSA-N
MW284.35 g/mol
LogP3.02
Rot. Bonds1

About (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one

(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one (PubChem CID 102531092) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one
PubChem CID102531092
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCOc1cccc2c1CC[C@H]1[C@H]3COC(=O)C3=CC[C@]21C
InChIInChI=1S/C18H20O3/c1-18-9-8-11-13(10-21-17(11)19)15(18)7-6-12-14(18)4-3-5-16(12)20-2/h3-5,8,13,15H,6-7,9-10H2,1-2H3/t13-,15-,18+/m0/s1
InChIKeyVJQZBENEYSMBQO-DHSIGJKJSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one (CID 102531092) is (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one is COc1cccc2c1CC[C@H]1[C@H]3COC(=O)C3=CC[C@]21C.
What is the InChIKey of (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is VJQZBENEYSMBQO-DHSIGJKJSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-9-8-11-13(10-21-17(11)19)15(18)7-6-12-14(18)4-3-5-16(12)20-2/h3-5,8,13,15H,6-7,9-10H2,1-2H3/t13-,15-,18+/m0/s1.
What are the key properties of (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
(3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 284.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,9bS)-6-methoxy-9b-methyl-3,3a,3b,4,5,10-hexahydronaphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 102531092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).