(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

C19H22O5S — CID 23255380

IUPAC(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCOC1=C(CS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H22O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-18,20H,3,10H2,1-2H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyQDEDRIVHFXNSOV-IGKNDFSCSA-N
MW362.45 g/mol
LogP2.00
Rot. Bonds5

About (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (PubChem CID 23255380) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
PubChem CID23255380
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCOC1=C(CS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H22O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-18,20H,3,10H2,1-2H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyQDEDRIVHFXNSOV-IGKNDFSCSA-N
XLogP2.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The IUPAC name of (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (CID 23255380) is (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.
What is the SMILES notation for (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The canonical SMILES for (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is CCOC1=C(CS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The InChIKey is QDEDRIVHFXNSOV-IGKNDFSCSA-N. The full InChI is InChI=1S/C19H22O5S/c1-3-23-19-13(10-25(21,22)12-6-4-11(2)5-7-12)18(20)16-14-8-9-15(24-14)17(16)19/h4-9,14-18,20H,3,10H2,1-2H3/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol has a molecular weight of 362.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is sourced from PubChem (CID 23255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).