(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione

C21H18O5 — CID 134970871

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H18O5/c1-21(2)20(24)19(25-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)17(23)18(15)26-21/h3-11,19-20,24H,1-2H3/t19-,20+/m1/s1
InChIKeyPMPGYAZRNWSYKE-UXHICEINSA-N
MW350.37 g/mol
LogP2.94
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione

(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione (PubChem CID 134970871) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione
PubChem CID134970871
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H18O5/c1-21(2)20(24)19(25-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)17(23)18(15)26-21/h3-11,19-20,24H,1-2H3/t19-,20+/m1/s1
InChIKeyPMPGYAZRNWSYKE-UXHICEINSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
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,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione (CID 134970871) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione is CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](Oc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione?
The InChIKey is PMPGYAZRNWSYKE-UXHICEINSA-N. The full InChI is InChI=1S/C21H18O5/c1-21(2)20(24)19(25-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)17(23)18(15)26-21/h3-11,19-20,24H,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione has a molecular weight of 350.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenoxy-3,4-dihydrobenzo[g]chromene-5,10-dione is sourced from PubChem (CID 134970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).