(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C20H24O5 — CID 25033914

IUPAC(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC(C)Oc1cc(OC(C)C)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O
InChIInChI=1S/C20H24O5/c1-10(2)24-13-7-15-18(17(8-13)25-11(3)4)20(22)16-9-23-12(5)6-14(16)19(15)21/h7-8,10-12H,6,9H2,1-5H3/t12-/m0/s1
InChIKeyHOQSXSBWPABEAE-LBPRGKRZSA-N
MW344.41 g/mol
LogP3.75
Rot. Bonds4

About (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 25033914) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID25033914
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC(C)Oc1cc(OC(C)C)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O
InChIInChI=1S/C20H24O5/c1-10(2)24-13-7-15-18(17(8-13)25-11(3)4)20(22)16-9-23-12(5)6-14(16)19(15)21/h7-8,10-12H,6,9H2,1-5H3/t12-/m0/s1
InChIKeyHOQSXSBWPABEAE-LBPRGKRZSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 25033914) is (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is CC(C)Oc1cc(OC(C)C)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O.
What is the InChIKey of (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is HOQSXSBWPABEAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24O5/c1-10(2)24-13-7-15-18(17(8-13)25-11(3)4)20(22)16-9-23-12(5)6-14(16)19(15)21/h7-8,10-12H,6,9H2,1-5H3/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 344.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 25033914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).