(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate

C17H16O6 — CID 162998589

IUPAC(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(O)c3c(cc2c1)CC(C)OC3=O
InChIInChI=1S/C17H16O6/c1-8-4-10-5-11-6-12(21-3)7-13(23-9(2)18)14(11)16(19)15(10)17(20)22-8/h5-8,19H,4H2,1-3H3
InChIKeyINBPFJKSFBNMJS-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.58
Rot. Bonds2

About (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate

(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate (PubChem CID 162998589) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate.

Molecular Properties

Compound Name(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
PubChem CID162998589
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(O)c3c(cc2c1)CC(C)OC3=O
InChIInChI=1S/C17H16O6/c1-8-4-10-5-11-6-12(21-3)7-13(23-9(2)18)14(11)16(19)15(10)17(20)22-8/h5-8,19H,4H2,1-3H3
InChIKeyINBPFJKSFBNMJS-UHFFFAOYSA-N
XLogP2.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
CID 25033913
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
CID 162975052
(9R,23R)-5,19-dihydroxy-29-methoxy-9,23-dimethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),5,11,18,20(25),26,28-nonaene-3,7,14,21-tetrone
CID 85470810
(7S)-3,18-dihydroxy-13-methoxy-7-methyl-6,25-dioxahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4(9),10,12,15(24),17(22),18,20-nonaene-5,16,23-trione
CID 162902472
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
CID 162940775
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070
[(7S,13R)-3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl] acetate
CID 162910822

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate?
The IUPAC name of (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate (CID 162998589) is (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate.
What is the SMILES notation for (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate?
The canonical SMILES for (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate is COc1cc(OC(C)=O)c2c(O)c3c(cc2c1)CC(C)OC3=O.
What is the InChIKey of (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate?
The InChIKey is INBPFJKSFBNMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-4-10-5-11-6-12(21-3)7-13(23-9(2)18)14(11)16(19)15(10)17(20)22-8/h5-8,19H,4H2,1-3H3.
What are the key properties of (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate?
(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate has a molecular weight of 316.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate is sourced from PubChem (CID 162998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).