(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

C28H32O4 — CID 102027908

IUPAC(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
SMILESCOc1c(C(C)C)cc(OCc2ccccc2)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C28H32O4/c1-17(2)21-14-24(31-15-18-8-6-5-7-9-18)25-20(26(21)30-4)10-11-23-22-16-32-27(29)19(22)12-13-28(23,25)3/h5-9,14,17,23H,10-13,15-16H2,1-4H3/t23-,28-/m0/s1
InChIKeySWJUQHUNFYLPLT-FIPFOOKPSA-N
MW432.56 g/mol
LogP5.86
Rot. Bonds5

About (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

(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 (PubChem CID 102027908) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102027908
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name(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
SMILESCOc1c(C(C)C)cc(OCc2ccccc2)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C28H32O4/c1-17(2)21-14-24(31-15-18-8-6-5-7-9-18)25-20(26(21)30-4)10-11-23-22-16-32-27(29)19(22)12-13-28(23,25)3/h5-9,14,17,23H,10-13,15-16H2,1-4H3/t23-,28-/m0/s1
InChIKeySWJUQHUNFYLPLT-FIPFOOKPSA-N
XLogP5.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[(4aS,10aR)-5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-yl]oxy-trimethylsilane
CID 10453756
(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 145185877
(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
(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
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
CID 162929317
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
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
1-butan-2-yl-4,5-dimethoxy-2-phenylmethoxybenzene
CID 10804189
(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
CID 10907605

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(C(C)C)cc(OCc2ccccc2)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3.
What is the InChIKey of (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?
The InChIKey is SWJUQHUNFYLPLT-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H32O4/c1-17(2)21-14-24(31-15-18-8-6-5-7-9-18)25-20(26(21)30-4)10-11-23-22-16-32-27(29)19(22)12-13-28(23,25)3/h5-9,14,17,23H,10-13,15-16H2,1-4H3/t23-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.56 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102027908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).