(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol

C17H18O7S — CID 88685421

IUPAC(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol
SMILESCOc1c2occc2c(OC)c2c(=O)cc(COC(C)=O)oc12.CS
InChIInChI=1S/C16H14O7.CH4S/c1-8(17)22-7-9-6-11(18)12-13(19-2)10-4-5-21-14(10)16(20-3)15(12)23-9;1-2/h4-6H,7H2,1-3H3;2H,1H3
InChIKeyLZTBJTGFSOMDBA-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.17
Rot. Bonds4

About (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol

(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol (PubChem CID 88685421) has the molecular formula C17H18O7S and a molecular weight of 366.39 g/mol. Its IUPAC name is (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol.

Molecular Properties

Compound Name(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol
PubChem CID88685421
Molecular FormulaC17H18O7S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol
SMILESCOc1c2occc2c(OC)c2c(=O)cc(COC(C)=O)oc12.CS
InChIInChI=1S/C16H14O7.CH4S/c1-8(17)22-7-9-6-11(18)12-13(19-2)10-4-5-21-14(10)16(20-3)15(12)23-9;1-2/h4-6H,7H2,1-3H3;2H,1H3
InChIKeyLZTBJTGFSOMDBA-UHFFFAOYSA-N
XLogP3.17
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol?
The IUPAC name of (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol (CID 88685421) is (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol.
What is the SMILES notation for (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol?
The canonical SMILES for (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol is COc1c2occc2c(OC)c2c(=O)cc(COC(C)=O)oc12.CS.
What is the InChIKey of (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol?
The InChIKey is LZTBJTGFSOMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7.CH4S/c1-8(17)22-7-9-6-11(18)12-13(19-2)10-4-5-21-14(10)16(20-3)15(12)23-9;1-2/h4-6H,7H2,1-3H3;2H,1H3.
What are the key properties of (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol?
(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol has a molecular weight of 366.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methyl acetate;methanethiol is sourced from PubChem (CID 88685421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).