(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide

C17H22O2S — CID 10732271

IUPAC(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide
SMILESCC1(C)[C@@H]2CC3=CCC4C=CC=CC([C@H]3[C@H]1C2)S4(=O)=O
InChIInChI=1S/C17H22O2S/c1-17(2)12-9-11-7-8-13-5-3-4-6-15(20(13,18)19)16(11)14(17)10-12/h3-7,12-16H,8-10H2,1-2H3/t12-,13?,14-,15?,16-/m1/s1
InChIKeyPNJBRLZSXACCED-WEIUDFCLSA-N
MW290.43 g/mol
LogP3.28
Rot. Bonds

About (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide

(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide (PubChem CID 10732271) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide.

Molecular Properties

Compound Name(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide
PubChem CID10732271
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide
SMILESCC1(C)[C@@H]2CC3=CCC4C=CC=CC([C@H]3[C@H]1C2)S4(=O)=O
InChIInChI=1S/C17H22O2S/c1-17(2)12-9-11-7-8-13-5-3-4-6-15(20(13,18)19)16(11)14(17)10-12/h3-7,12-16H,8-10H2,1-2H3/t12-,13?,14-,15?,16-/m1/s1
InChIKeyPNJBRLZSXACCED-WEIUDFCLSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide with MolForge

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Related Compounds

1-Methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene
CID 70820841
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 10354981
(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide
CID 10708646

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide?
The IUPAC name of (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide (CID 10732271) is (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide.
What is the SMILES notation for (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide?
The canonical SMILES for (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide is CC1(C)[C@@H]2CC3=CCC4C=CC=CC([C@H]3[C@H]1C2)S4(=O)=O.
What is the InChIKey of (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide?
The InChIKey is PNJBRLZSXACCED-WEIUDFCLSA-N. The full InChI is InChI=1S/C17H22O2S/c1-17(2)12-9-11-7-8-13-5-3-4-6-15(20(13,18)19)16(11)14(17)10-12/h3-7,12-16H,8-10H2,1-2H3/t12-,13?,14-,15?,16-/m1/s1.
What are the key properties of (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide?
(2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide has a molecular weight of 290.43 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-4,4-dimethyl-15λ6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide is sourced from PubChem (CID 10732271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).