7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol

C20H28O2S — CID 21433925

IUPAC7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCS1
InChIInChI=1S/C20H28O2S/c1-5-6-7-8-13(2)14-11-16(21)18-15-9-10-23-19(15)20(3,4)22-17(18)12-14/h11-13,21H,5-10H2,1-4H3
InChIKeyJFVIJUQPVLJBLN-UHFFFAOYSA-N
MW332.51 g/mol
LogP6.09
Rot. Bonds5

About 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol

7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol (PubChem CID 21433925) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol.

Molecular Properties

Compound Name7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
PubChem CID21433925
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCS1
InChIInChI=1S/C20H28O2S/c1-5-6-7-8-13(2)14-11-16(21)18-15-9-10-23-19(15)20(3,4)22-17(18)12-14/h11-13,21H,5-10H2,1-4H3
InChIKeyJFVIJUQPVLJBLN-UHFFFAOYSA-N
XLogP6.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol?
The IUPAC name of 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol (CID 21433925) is 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol.
What is the SMILES notation for 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol?
The canonical SMILES for 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol is CCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCS1.
What is the InChIKey of 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol?
The InChIKey is JFVIJUQPVLJBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-5-6-7-8-13(2)14-11-16(21)18-15-9-10-23-19(15)20(3,4)22-17(18)12-14/h11-13,21H,5-10H2,1-4H3.
What are the key properties of 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol?
7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol has a molecular weight of 332.51 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol is sourced from PubChem (CID 21433925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).