methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate

C31H46O5S — CID 70418070

IUPACmethyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCCCCCC=C(Sc1ccc2c(=O)cc(C(=O)OC)oc2c1)[C@@H](O)CCCC
InChIInChI=1S/C31H46O5S/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-30(26(32)18-7-5-2)37-24-20-21-25-27(33)23-29(31(34)35-3)36-28(25)22-24/h19-23,26,32H,4-18H2,1-3H3/t26-/m0/s1
InChIKeyYOYXKSALIKGQTB-SANMLTNESA-N
MW530.77 g/mol
LogP8.81
Rot. Bonds19

About methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate

methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate (PubChem CID 70418070) has the molecular formula C31H46O5S and a molecular weight of 530.77 g/mol. Its IUPAC name is methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate
PubChem CID70418070
Molecular FormulaC31H46O5S
Molecular Weight530.77 g/mol
Exact Mass530.31
IUPAC Namemethyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCCCCCC=C(Sc1ccc2c(=O)cc(C(=O)OC)oc2c1)[C@@H](O)CCCC
InChIInChI=1S/C31H46O5S/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-30(26(32)18-7-5-2)37-24-20-21-25-27(33)23-29(31(34)35-3)36-28(25)22-24/h19-23,26,32H,4-18H2,1-3H3/t26-/m0/s1
InChIKeyYOYXKSALIKGQTB-SANMLTNESA-N
XLogP8.81
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418547
methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70420370
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
pentyl 4-oxochromene-2-carboxylate
CID 141077364
methyl 2-dec-3-en-3-ylbenzoate
CID 175099325
methyl 5-(1-octan-2-yloxyethyl)furan-2-carboxylate
CID 79084503
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418544
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate (CID 70418070) is methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate is CCCCCCCCCCCCCC=C(Sc1ccc2c(=O)cc(C(=O)OC)oc2c1)[C@@H](O)CCCC.
What is the InChIKey of methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate?
The InChIKey is YOYXKSALIKGQTB-SANMLTNESA-N. The full InChI is InChI=1S/C31H46O5S/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-30(26(32)18-7-5-2)37-24-20-21-25-27(33)23-29(31(34)35-3)36-28(25)22-24/h19-23,26,32H,4-18H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate?
methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate has a molecular weight of 530.77 g/mol, XLogP of 8.81, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 70418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).