(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one

C21H22O6 — CID 122398139

IUPAC(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
SMILESCOc1cccc2c1[C@@H](c1c(O)ccc3c1C(=O)C[C@](C)(O)C3)O[C@@H]2OC
InChIInChI=1S/C21H22O6/c1-21(24)9-11-7-8-13(22)18(16(11)14(23)10-21)19-17-12(20(26-3)27-19)5-4-6-15(17)25-2/h4-8,19-20,22,24H,9-10H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyCRFRYLVSDNSSGP-PCCBWWKXSA-N
MW370.40 g/mol
LogP3.05
Rot. Bonds3

About (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one

(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one (PubChem CID 122398139) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
PubChem CID122398139
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
SMILESCOc1cccc2c1[C@@H](c1c(O)ccc3c1C(=O)C[C@](C)(O)C3)O[C@@H]2OC
InChIInChI=1S/C21H22O6/c1-21(24)9-11-7-8-13(22)18(16(11)14(23)10-21)19-17-12(20(26-3)27-19)5-4-6-15(17)25-2/h4-8,19-20,22,24H,9-10H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyCRFRYLVSDNSSGP-PCCBWWKXSA-N
XLogP3.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
CID 163005174
(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
CID 163096187
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
CID 163115761
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
dimethyl 3-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
CID 139628483
7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 156963362
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
3-methoxy-2-(3-methylcyclobutyl)phenol
CID 163644409
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-methyloxan-2-one
CID 12878322
(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 27556789

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one?
The IUPAC name of (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one (CID 122398139) is (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one?
The canonical SMILES for (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one is COc1cccc2c1[C@@H](c1c(O)ccc3c1C(=O)C[C@](C)(O)C3)O[C@@H]2OC.
What is the InChIKey of (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one?
The InChIKey is CRFRYLVSDNSSGP-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H22O6/c1-21(24)9-11-7-8-13(22)18(16(11)14(23)10-21)19-17-12(20(26-3)27-19)5-4-6-15(17)25-2/h4-8,19-20,22,24H,9-10H2,1-3H3/t19-,20-,21+/m0/s1.
What are the key properties of (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one?
(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one has a molecular weight of 370.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 122398139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).