9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one

C17H18O7 — CID 616063

IUPAC9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12
InChIInChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3
InChIKeyPKRPFNXROFUNDE-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.06
Rot. Bonds5

About 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one

9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 616063) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID616063
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12
InChIInChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3
InChIKeyPKRPFNXROFUNDE-UHFFFAOYSA-N
XLogP2.06
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxypsoralen
CID 4114
Bergapten
CID 2355
Imperatorin
CID 10212
Isoimperatorin
CID 68081
Isopimpinellin
CID 68079
Khellin
CID 3828
Sphondin
CID 108104
Pimpinellin
CID 4825
Phellopterin
CID 98608
Xanthotoxol
CID 65090
Isobergapten
CID 68082
Bergamottin
CID 5471349

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one (CID 616063) is 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one is COc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12.
What is the InChIKey of 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is PKRPFNXROFUNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3.
What are the key properties of 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one?
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 334.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).