(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

C18H19IO3 — CID 102531097

IUPAC(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCOc1c(I)ccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C18H19IO3/c1-18-8-7-10-12(9-22-17(10)20)14(18)4-3-11-13(18)5-6-15(19)16(11)21-2/h5-6,14H,3-4,7-9H2,1-2H3/t14-,18+/m0/s1
InChIKeyMXUWUZPBIFCZON-KBXCAEBGSA-N
MW410.25 g/mol
LogP3.77
Rot. Bonds1

About (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one (PubChem CID 102531097) has the molecular formula C18H19IO3 and a molecular weight of 410.25 g/mol. Its IUPAC name is (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one.

Molecular Properties

Compound Name(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
PubChem CID102531097
Molecular FormulaC18H19IO3
Molecular Weight410.25 g/mol
Exact Mass410.04
IUPAC Name(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILESCOc1c(I)ccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C18H19IO3/c1-18-8-7-10-12(9-22-17(10)20)14(18)4-3-11-13(18)5-6-15(19)16(11)21-2/h5-6,14H,3-4,7-9H2,1-2H3/t14-,18+/m0/s1
InChIKeyMXUWUZPBIFCZON-KBXCAEBGSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one with MolForge

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Related Compounds

(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(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-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162950245
ethane;5-hydroxy-6-methoxy-7,9b-dimethyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 145185895
(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
(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
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
ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 145185804
(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
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
(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
CID 10492507

Frequently Asked Questions

What is the IUPAC name of (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The IUPAC name of (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one (CID 102531097) is (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one.
What is the SMILES notation for (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The canonical SMILES for (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one is COc1c(I)ccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3.
What is the InChIKey of (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
The InChIKey is MXUWUZPBIFCZON-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H19IO3/c1-18-8-7-10-12(9-22-17(10)20)14(18)4-3-11-13(18)5-6-15(19)16(11)21-2/h5-6,14H,3-4,7-9H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one?
(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one has a molecular weight of 410.25 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one is sourced from PubChem (CID 102531097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).