(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one

C18H20O6 — CID 102153262

IUPAC(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
SMILESCOc1cc(OC)c2cc3c(c(OC)c2c1)C(OC)[C@H](C)OC3=O
InChIInChI=1S/C18H20O6/c1-9-16(22-4)15-13(18(19)24-9)8-11-12(17(15)23-5)6-10(20-2)7-14(11)21-3/h6-9,16H,1-5H3/t9-,16?/m0/s1
InChIKeyPRINVLSMLRRNNB-XUOZKRPMSA-N
MW332.35 g/mol
LogP3.11
Rot. Bonds4

About (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one

(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one (PubChem CID 102153262) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one.

Molecular Properties

Compound Name(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
PubChem CID102153262
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
SMILESCOc1cc(OC)c2cc3c(c(OC)c2c1)C(OC)[C@H](C)OC3=O
InChIInChI=1S/C18H20O6/c1-9-16(22-4)15-13(18(19)24-9)8-11-12(17(15)23-5)6-10(20-2)7-14(11)21-3/h6-9,16H,1-5H3/t9-,16?/m0/s1
InChIKeyPRINVLSMLRRNNB-XUOZKRPMSA-N
XLogP3.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 121001883
4,6-dimethoxy-3-(5-methoxy-4-oxo-6-prop-1-enylpyran-3-yl)-3H-2-benzofuran-1-one
CID 74076226
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
CID 14463108
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
(4S)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540112
(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 155937314
[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
CID 10554392
(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 134715183
3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 102307569
(3R)-3-[6-(2-hydroxypropyl)-4-oxopyran-3-yl]-4,6-dimethoxy-3H-2-benzofuran-1-one
CID 77461059

Frequently Asked Questions

What is the IUPAC name of (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one?
The IUPAC name of (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one (CID 102153262) is (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one.
What is the SMILES notation for (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one?
The canonical SMILES for (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one is COc1cc(OC)c2cc3c(c(OC)c2c1)C(OC)[C@H](C)OC3=O.
What is the InChIKey of (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one?
The InChIKey is PRINVLSMLRRNNB-XUOZKRPMSA-N. The full InChI is InChI=1S/C18H20O6/c1-9-16(22-4)15-13(18(19)24-9)8-11-12(17(15)23-5)6-10(20-2)7-14(11)21-3/h6-9,16H,1-5H3/t9-,16?/m0/s1.
What are the key properties of (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one?
(3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one has a molecular weight of 332.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,5,7,9-tetramethoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one is sourced from PubChem (CID 102153262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).