4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one

C24H26O3S — CID 54708501

IUPAC4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC3(CCCc4ccccc43)OC2=O)c1
InChIInChI=1S/C24H26O3S/c1-15(2)18-11-10-16(3)13-21(18)28-22-20(25)14-24(27-23(22)26)12-6-8-17-7-4-5-9-19(17)24/h4-5,7,9-11,13,15,25H,6,8,12,14H2,1-3H3
InChIKeyKHSDKODXGSWZLF-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.16
Rot. Bonds3

About 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one

4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one (PubChem CID 54708501) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one.

Molecular Properties

Compound Name4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
PubChem CID54708501
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
SMILESCc1ccc(C(C)C)c(SC2=C(O)CC3(CCCc4ccccc43)OC2=O)c1
InChIInChI=1S/C24H26O3S/c1-15(2)18-11-10-16(3)13-21(18)28-22-20(25)14-24(27-23(22)26)12-6-8-17-7-4-5-9-19(17)24/h4-5,7,9-11,13,15,25H,6,8,12,14H2,1-3H3
InChIKeyKHSDKODXGSWZLF-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one?
The IUPAC name of 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one (CID 54708501) is 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one.
What is the SMILES notation for 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one?
The canonical SMILES for 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one is Cc1ccc(C(C)C)c(SC2=C(O)CC3(CCCc4ccccc43)OC2=O)c1.
What is the InChIKey of 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one?
The InChIKey is KHSDKODXGSWZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-15(2)18-11-10-16(3)13-21(18)28-22-20(25)14-24(27-23(22)26)12-6-8-17-7-4-5-9-19(17)24/h4-5,7,9-11,13,15,25H,6,8,12,14H2,1-3H3.
What are the key properties of 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one?
4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one has a molecular weight of 394.54 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one is sourced from PubChem (CID 54708501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).