(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C27H26O7S2 — CID 70694260

IUPAC(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCOc1ccc(OS(=O)(=O)[C@H]2CC3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2S3=O)cc1
InChIInChI=1S/C27H26O7S2/c1-15-12-17(28)4-10-21(15)25-23-14-24(36(31,32)34-20-8-6-19(33-3)7-9-20)27(35(23)30)26(25)22-11-5-18(29)13-16(22)2/h4-13,23-24,27-29H,14H2,1-3H3/t23?,24-,27+,35?/m0/s1
InChIKeyLTXMKVUIMJCXAP-AXCHIYDSSA-N
MW526.63 g/mol
LogP4.31
Rot. Bonds6

About (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70694260) has the molecular formula C27H26O7S2 and a molecular weight of 526.63 g/mol. Its IUPAC name is (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70694260
Molecular FormulaC27H26O7S2
Molecular Weight526.63 g/mol
Exact Mass526.11
IUPAC Name(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCOc1ccc(OS(=O)(=O)[C@H]2CC3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2S3=O)cc1
InChIInChI=1S/C27H26O7S2/c1-15-12-17(28)4-10-21(15)25-23-14-24(36(31,32)34-20-8-6-19(33-3)7-9-20)27(35(23)30)26(25)22-11-5-18(29)13-16(22)2/h4-13,23-24,27-29H,14H2,1-3H3/t23?,24-,27+,35?/m0/s1
InChIKeyLTXMKVUIMJCXAP-AXCHIYDSSA-N
XLogP4.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate with MolForge

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Related Compounds

phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70692196
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685893
(4-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685895
naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694261
phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696334
(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696352
(4-Methoxyphenyl) 5-(4-hydroxyphenyl)-6-(4-phenylselanylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 168283391
1-[(4-Methoxybenzyl)sulfonyl]-2-phenyl-2-propanol
CID 3670812
(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694259
(4-Methoxyphenyl) 6-(4-hydroxyphenyl)-5-(4-phenylselanylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 168293506
Phenyl 5-(4-hydroxyphenyl)-6-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 44421511
4-[5-(Benzenesulfonyl)-3-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenol
CID 44421513

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70694260) is (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is COc1ccc(OS(=O)(=O)[C@H]2CC3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2S3=O)cc1.
What is the InChIKey of (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is LTXMKVUIMJCXAP-AXCHIYDSSA-N. The full InChI is InChI=1S/C27H26O7S2/c1-15-12-17(28)4-10-21(15)25-23-14-24(36(31,32)34-20-8-6-19(33-3)7-9-20)27(35(23)30)26(25)22-11-5-18(29)13-16(22)2/h4-13,23-24,27-29H,14H2,1-3H3/t23?,24-,27+,35?/m0/s1.
What are the key properties of (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 526.63 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70694260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).