2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

C18H20O5 — CID 71460592

IUPAC2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESCOc1cc2c(c3oc(CCCO)cc(=O)c13)C=CC(C)(C)O2
InChIInChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3
InChIKeyYMUXHGHBMNSFNG-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.91
Rot. Bonds4

About 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one (PubChem CID 71460592) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
PubChem CID71460592
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESCOc1cc2c(c3oc(CCCO)cc(=O)c13)C=CC(C)(C)O2
InChIInChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3
InChIKeyYMUXHGHBMNSFNG-UHFFFAOYSA-N
XLogP2.91
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The IUPAC name of 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one (CID 71460592) is 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The canonical SMILES for 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one is COc1cc2c(c3oc(CCCO)cc(=O)c13)C=CC(C)(C)O2.
What is the InChIKey of 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The InChIKey is YMUXHGHBMNSFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3.
What are the key properties of 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one has a molecular weight of 316.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 71460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).