naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C30H26O6S2 — CID 70694262

IUPACnaphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4cccc5ccccc45)CC2S3=O)ccc1O
InChIInChI=1S/C30H26O6S2/c1-17-14-20(10-12-23(17)31)28-26-16-27(30(37(26)33)29(28)21-11-13-24(32)18(2)15-21)38(34,35)36-25-9-5-7-19-6-3-4-8-22(19)25/h3-15,26-27,30-32H,16H2,1-2H3/t26?,27-,30+,37?/m0/s1
InChIKeyYBALEGBITMPRQY-BVKMUXNKSA-N
MW546.67 g/mol
LogP5.46
Rot. Bonds5

About naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70694262) has the molecular formula C30H26O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70694262
Molecular FormulaC30H26O6S2
Molecular Weight546.67 g/mol
Exact Mass546.12
IUPAC Namenaphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4cccc5ccccc45)CC2S3=O)ccc1O
InChIInChI=1S/C30H26O6S2/c1-17-14-20(10-12-23(17)31)28-26-16-27(30(37(26)33)29(28)21-11-13-24(32)18(2)15-21)38(34,35)36-25-9-5-7-19-6-3-4-8-22(19)25/h3-15,26-27,30-32H,16H2,1-2H3/t26?,27-,30+,37?/m0/s1
InChIKeyYBALEGBITMPRQY-BVKMUXNKSA-N
XLogP5.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70694262) is naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4cccc5ccccc45)CC2S3=O)ccc1O.
What is the InChIKey of naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is YBALEGBITMPRQY-BVKMUXNKSA-N. The full InChI is InChI=1S/C30H26O6S2/c1-17-14-20(10-12-23(17)31)28-26-16-27(30(37(26)33)29(28)21-11-13-24(32)18(2)15-21)38(34,35)36-25-9-5-7-19-6-3-4-8-22(19)25/h3-15,26-27,30-32H,16H2,1-2H3/t26?,27-,30+,37?/m0/s1.
What are the key properties of naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 546.67 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70694262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).