(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one

C20H24O5 — CID 25033913

IUPAC(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
SMILESCC(C)Oc1cc(OC(C)C)c2c(O)c3c(cc2c1)C[C@H](C)OC3=O
InChIInChI=1S/C20H24O5/c1-10(2)23-15-8-14-7-13-6-12(5)25-20(22)18(13)19(21)17(14)16(9-15)24-11(3)4/h7-12,21H,6H2,1-5H3/t12-/m0/s1
InChIKeySSMODTAGDUNVTE-LBPRGKRZSA-N
MW344.41 g/mol
LogP4.22
Rot. Bonds4

About (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one

(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one (PubChem CID 25033913) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one.

Molecular Properties

Compound Name(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
PubChem CID25033913
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
SMILESCC(C)Oc1cc(OC(C)C)c2c(O)c3c(cc2c1)C[C@H](C)OC3=O
InChIInChI=1S/C20H24O5/c1-10(2)23-15-8-14-7-13-6-12(5)25-20(22)18(13)19(21)17(14)16(9-15)24-11(3)4/h7-12,21H,6H2,1-5H3/t12-/m0/s1
InChIKeySSMODTAGDUNVTE-LBPRGKRZSA-N
XLogP4.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl) acetate
CID 162998589
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
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 25033914
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(3S)-8-[(3S)-6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
CID 125181857
(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
CID 53392495

Frequently Asked Questions

What is the IUPAC name of (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one?
The IUPAC name of (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one (CID 25033913) is (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one.
What is the SMILES notation for (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one?
The canonical SMILES for (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one is CC(C)Oc1cc(OC(C)C)c2c(O)c3c(cc2c1)C[C@H](C)OC3=O.
What is the InChIKey of (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one?
The InChIKey is SSMODTAGDUNVTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24O5/c1-10(2)23-15-8-14-7-13-6-12(5)25-20(22)18(13)19(21)17(14)16(9-15)24-11(3)4/h7-12,21H,6H2,1-5H3/t12-/m0/s1.
What are the key properties of (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one?
(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one has a molecular weight of 344.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one is sourced from PubChem (CID 25033913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).