2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol

C28H33ClO5S — CID 90887923

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol
SMILESCCOc1ccc(CC2=CC(C3OC(CSc4ccc(CO)cc4)CC(O)C3O)CC=C2Cl)cc1
InChIInChI=1S/C28H33ClO5S/c1-2-33-22-8-3-18(4-9-22)13-21-14-20(7-12-25(21)29)28-27(32)26(31)15-23(34-28)17-35-24-10-5-19(16-30)6-11-24/h3-6,8-12,14,20,23,26-28,30-32H,2,7,13,15-17H2,1H3
InChIKeyYDRREUIYFDCISY-UHFFFAOYSA-N
MW517.09 g/mol
LogP4.86
Rot. Bonds9

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol (PubChem CID 90887923) has the molecular formula C28H33ClO5S and a molecular weight of 517.09 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol
PubChem CID90887923
Molecular FormulaC28H33ClO5S
Molecular Weight517.09 g/mol
Exact Mass516.17
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol
SMILESCCOc1ccc(CC2=CC(C3OC(CSc4ccc(CO)cc4)CC(O)C3O)CC=C2Cl)cc1
InChIInChI=1S/C28H33ClO5S/c1-2-33-22-8-3-18(4-9-22)13-21-14-20(7-12-25(21)29)28-27(32)26(31)15-23(34-28)17-35-24-10-5-19(16-30)6-11-24/h3-6,8-12,14,20,23,26-28,30-32H,2,7,13,15-17H2,1H3
InChIKeyYDRREUIYFDCISY-UHFFFAOYSA-N
XLogP4.86
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.09
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol (CID 90887923) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol is CCOc1ccc(CC2=CC(C3OC(CSc4ccc(CO)cc4)CC(O)C3O)CC=C2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol?
The InChIKey is YDRREUIYFDCISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClO5S/c1-2-33-22-8-3-18(4-9-22)13-21-14-20(7-12-25(21)29)28-27(32)26(31)15-23(34-28)17-35-24-10-5-19(16-30)6-11-24/h3-6,8-12,14,20,23,26-28,30-32H,2,7,13,15-17H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol has a molecular weight of 517.09 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]oxane-3,4-diol is sourced from PubChem (CID 90887923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).