7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one

C19H18O3S — CID 102090216

IUPAC7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCc1cccc2c1OC(=O)C1CC(Sc3ccccc3)COC21
InChIInChI=1S/C19H18O3S/c1-12-6-5-9-15-17(12)22-19(20)16-10-14(11-21-18(15)16)23-13-7-3-2-4-8-13/h2-9,14,16,18H,10-11H2,1H3
InChIKeyUICXWEXIWIPBIO-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.15
Rot. Bonds2

About 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one

7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one (PubChem CID 102090216) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one
PubChem CID102090216
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one
SMILESCc1cccc2c1OC(=O)C1CC(Sc3ccccc3)COC21
InChIInChI=1S/C19H18O3S/c1-12-6-5-9-15-17(12)22-19(20)16-10-14(11-21-18(15)16)23-13-7-3-2-4-8-13/h2-9,14,16,18H,10-11H2,1H3
InChIKeyUICXWEXIWIPBIO-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one (CID 102090216) is 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one is Cc1cccc2c1OC(=O)C1CC(Sc3ccccc3)COC21.
What is the InChIKey of 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one?
The InChIKey is UICXWEXIWIPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-12-6-5-9-15-17(12)22-19(20)16-10-14(11-21-18(15)16)23-13-7-3-2-4-8-13/h2-9,14,16,18H,10-11H2,1H3.
What are the key properties of 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one?
7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one has a molecular weight of 326.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-phenylsulfanyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 102090216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).