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

C17H17ClO6 — CID 163042488

IUPAC9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OC[C@H](O)C(C)(C)Cl)c2oc(=O)ccc12
InChIInChI=1S/C17H17ClO6/c1-17(2,18)11(19)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(20)24-15(9)16/h4-7,11,19H,8H2,1-3H3/t11-/m0/s1
InChIKeyFAYBWXRPYVVJAY-NSHDSACASA-N
MW352.77 g/mol
LogP3.30
Rot. Bonds5

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

9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 163042488) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID163042488
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Name9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2ccoc2c(OC[C@H](O)C(C)(C)Cl)c2oc(=O)ccc12
InChIInChI=1S/C17H17ClO6/c1-17(2,18)11(19)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(20)24-15(9)16/h4-7,11,19H,8H2,1-3H3/t11-/m0/s1
InChIKeyFAYBWXRPYVVJAY-NSHDSACASA-N
XLogP3.30
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 70697917
9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 10985146
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
CID 171382402
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 10674926
9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 102412646
4-[[chloromethyl(methyl)amino]methyl]-9-methoxyfuro[3,2-g]chromen-7-one
CID 54397963
N-(9-methoxy-7-oxofuro[3,2-g]chromen-4-yl)propanamide
CID 135132631
4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
CID 162921781

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (CID 163042488) is 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is COc1c2ccoc2c(OC[C@H](O)C(C)(C)Cl)c2oc(=O)ccc12.
What is the InChIKey of 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is FAYBWXRPYVVJAY-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClO6/c1-17(2,18)11(19)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(20)24-15(9)16/h4-7,11,19H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 352.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 163042488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).