4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

C29H42O4S — CID 53342671

IUPAC4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCCCCCCCCCCCCCCCc1cc(O)cc2c1SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C29H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-18-24(30)20-27-29(23)34-21-28(33-27)22-16-17-25(31)26(32)19-22/h16-20,28,30-32H,2-15,21H2,1H3
InChIKeyYDWDCLMCIRECDR-UHFFFAOYSA-N
MW486.72 g/mol
LogP8.66
Rot. Bonds15

About 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol

4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (PubChem CID 53342671) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
PubChem CID53342671
Molecular FormulaC29H42O4S
Molecular Weight486.72 g/mol
Exact Mass486.28
IUPAC Name4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
SMILESCCCCCCCCCCCCCCCc1cc(O)cc2c1SCC(c1ccc(O)c(O)c1)O2
InChIInChI=1S/C29H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-18-24(30)20-27-29(23)34-21-28(33-27)22-16-17-25(31)26(32)19-22/h16-20,28,30-32H,2-15,21H2,1H3
InChIKeyYDWDCLMCIRECDR-UHFFFAOYSA-N
XLogP8.66
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
CID 70369806
CID 70369806
4,5-didecylbenzene-1,2-diol
CID 15667809
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
4-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol
CID 90677223
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
4-chloro-3,5-diheptylphenol
CID 67689522
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
4-tricosylbenzene-1,3-diol
CID 101133990

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol (CID 53342671) is 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is CCCCCCCCCCCCCCCc1cc(O)cc2c1SCC(c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
The InChIKey is YDWDCLMCIRECDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-18-24(30)20-27-29(23)34-21-28(33-27)22-16-17-25(31)26(32)19-22/h16-20,28,30-32H,2-15,21H2,1H3.
What are the key properties of 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol?
4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol has a molecular weight of 486.72 g/mol, XLogP of 8.66, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-5-pentadecyl-2,3-dihydro-1,4-benzoxathiin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 53342671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).