(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

C21H26O4 — CID 163006746

IUPAC(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
SMILESCOc1c2c(cc(O)c1C(C)C)[C@]1(C)CCC3=C(COC3=O)[C@@H]1CC2
InChIInChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3/t15-,21+/m0/s1
InChIKeyTYSYVCOVDLVELY-YCRPNKLZSA-N
MW342.44 g/mol
LogP3.99
Rot. Bonds2

About (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

(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 (PubChem CID 163006746) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163006746
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(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
SMILESCOc1c2c(cc(O)c1C(C)C)[C@]1(C)CCC3=C(COC3=O)[C@@H]1CC2
InChIInChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3/t15-,21+/m0/s1
InChIKeyTYSYVCOVDLVELY-YCRPNKLZSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(cc(O)c1C(C)C)[C@]1(C)CCC3=C(COC3=O)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is TYSYVCOVDLVELY-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3/t15-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163006746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).