(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

C18H16O4 — CID 73332891

IUPAC(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCOc1cccc2c1C(=O)C=C1C3=C(CC[C@@]12C)C(=O)OC3
InChIInChI=1S/C18H16O4/c1-18-7-6-10-11(9-22-17(10)20)13(18)8-14(19)16-12(18)4-3-5-15(16)21-2/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeyIHUPZJCMOBZBMK-GOSISDBHSA-N
MW296.32 g/mol
LogP2.72
Rot. Bonds1

About (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (PubChem CID 73332891) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
PubChem CID73332891
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCOc1cccc2c1C(=O)C=C1C3=C(CC[C@@]12C)C(=O)OC3
InChIInChI=1S/C18H16O4/c1-18-7-6-10-11(9-22-17(10)20)13(18)8-14(19)16-12(18)4-3-5-15(16)21-2/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeyIHUPZJCMOBZBMK-GOSISDBHSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The IUPAC name of (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (CID 73332891) is (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.
What is the SMILES notation for (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The canonical SMILES for (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is COc1cccc2c1C(=O)C=C1C3=C(CC[C@@]12C)C(=O)OC3.
What is the InChIKey of (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The InChIKey is IHUPZJCMOBZBMK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16O4/c1-18-7-6-10-11(9-22-17(10)20)13(18)8-14(19)16-12(18)4-3-5-15(16)21-2/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1.
What are the key properties of (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has a molecular weight of 296.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is sourced from PubChem (CID 73332891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).