(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one

C14H14O5 — CID 53493438

IUPAC(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one
SMILESCC1(C)Oc2c(ccc3ccc(=O)oc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H14O5/c1-14(2)13(17)10(16)8-5-3-7-4-6-9(15)18-11(7)12(8)19-14/h3-6,10,13,16-17H,1-2H3/t10-,13-/m1/s1
InChIKeyGIKJJYIRCGXABX-ZWNOBZJWSA-N
MW262.26 g/mol
LogP1.36
Rot. Bonds

About (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one

(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one (PubChem CID 53493438) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one.

Molecular Properties

Compound Name(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one
PubChem CID53493438
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one
SMILESCC1(C)Oc2c(ccc3ccc(=O)oc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H14O5/c1-14(2)13(17)10(16)8-5-3-7-4-6-9(15)18-11(7)12(8)19-14/h3-6,10,13,16-17H,1-2H3/t10-,13-/m1/s1
InChIKeyGIKJJYIRCGXABX-ZWNOBZJWSA-N
XLogP1.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one?
The IUPAC name of (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one (CID 53493438) is (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one.
What is the SMILES notation for (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one?
The canonical SMILES for (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one is CC1(C)Oc2c(ccc3ccc(=O)oc23)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one?
The InChIKey is GIKJJYIRCGXABX-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H14O5/c1-14(2)13(17)10(16)8-5-3-7-4-6-9(15)18-11(7)12(8)19-14/h3-6,10,13,16-17H,1-2H3/t10-,13-/m1/s1.
What are the key properties of (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one?
(3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one has a molecular weight of 262.26 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-h]chromen-9-one is sourced from PubChem (CID 53493438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).