(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione

C20H22O4 — CID 129316593

IUPAC(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@@H]3C4=C(CC[C@]23C)C(=O)OC4)C1=O
InChIInChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20+/m1/s1
InChIKeySZTABFBXCBBJRR-QRWLVFNGSA-N
MW326.39 g/mol
LogP3.08
Rot. Bonds1

About (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione

(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione (PubChem CID 129316593) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione.

Molecular Properties

Compound Name(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
PubChem CID129316593
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
SMILESCC(C)C1=CC(=O)C2=C(CC[C@@H]3C4=C(CC[C@]23C)C(=O)OC4)C1=O
InChIInChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20+/m1/s1
InChIKeySZTABFBXCBBJRR-QRWLVFNGSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione with MolForge

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Related Compounds

(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
CID 85289916
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102531097
(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162950245
(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(3bR,9bS)-6-methoxy-9b-methyl-9-phenylmethoxy-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102027908
(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
CID 52945797
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
CID 145185777
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945

Frequently Asked Questions

What is the IUPAC name of (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The IUPAC name of (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione (CID 129316593) is (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione.
What is the SMILES notation for (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The canonical SMILES for (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione is CC(C)C1=CC(=O)C2=C(CC[C@@H]3C4=C(CC[C@]23C)C(=O)OC4)C1=O.
What is the InChIKey of (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
The InChIKey is SZTABFBXCBBJRR-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20+/m1/s1.
What are the key properties of (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione?
(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione has a molecular weight of 326.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione is sourced from PubChem (CID 129316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).