(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C21H26O5 — CID 46228311

IUPAC(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c(C(C)(C)C)c2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
InChIInChI=1S/C21H26O5/c1-10-8-12-15(11(2)26-10)20(23)16-13(24-6)9-14(25-7)18(21(3,4)5)17(16)19(12)22/h9-11H,8H2,1-7H3/t10-,11+/m0/s1
InChIKeyHUKQPYRBQFPSPL-WDEREUQCSA-N
MW358.43 g/mol
LogP3.87
Rot. Bonds2

About (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 46228311) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID46228311
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c(C(C)(C)C)c2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O
InChIInChI=1S/C21H26O5/c1-10-8-12-15(11(2)26-10)20(23)16-13(24-6)9-14(25-7)18(21(3,4)5)17(16)19(12)22/h9-11H,8H2,1-7H3/t10-,11+/m0/s1
InChIKeyHUKQPYRBQFPSPL-WDEREUQCSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162931023
6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162848371
(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 170989882
(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709449
(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709448
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 178076252
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
CID 57332378
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
CID 163116486
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 46228311) is (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC)c(C(C)(C)C)c2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O.
What is the InChIKey of (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is HUKQPYRBQFPSPL-WDEREUQCSA-N. The full InChI is InChI=1S/C21H26O5/c1-10-8-12-15(11(2)26-10)20(23)16-13(24-6)9-14(25-7)18(21(3,4)5)17(16)19(12)22/h9-11H,8H2,1-7H3/t10-,11+/m0/s1.
What are the key properties of (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 358.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 46228311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).