(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane

C23H26O3S2 — CID 10501947

IUPAC(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane
SMILESc1ccc(SC2(Sc3ccccc3)[C@@H]3OCCC[C@H]3O[C@H]3CCCO[C@@H]32)cc1
InChIInChI=1S/C23H26O3S2/c1-3-9-17(10-4-1)27-23(28-18-11-5-2-6-12-18)21-19(13-7-15-24-21)26-20-14-8-16-25-22(20)23/h1-6,9-12,19-22H,7-8,13-16H2/t19-,20+,21-,22+
InChIKeyQQFWHZZASATGAG-COPRSSIGSA-N
MW414.59 g/mol
LogP5.39
Rot. Bonds4

About (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane

(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane (PubChem CID 10501947) has the molecular formula C23H26O3S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane
PubChem CID10501947
Molecular FormulaC23H26O3S2
Molecular Weight414.59 g/mol
Exact Mass414.13
IUPAC Name(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane
SMILESc1ccc(SC2(Sc3ccccc3)[C@@H]3OCCC[C@H]3O[C@H]3CCCO[C@@H]32)cc1
InChIInChI=1S/C23H26O3S2/c1-3-9-17(10-4-1)27-23(28-18-11-5-2-6-12-18)21-19(13-7-15-24-21)26-20-14-8-16-25-22(20)23/h1-6,9-12,19-22H,7-8,13-16H2/t19-,20+,21-,22+
InChIKeyQQFWHZZASATGAG-COPRSSIGSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4aR,7R,8aR)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 11258503
(3S,4aR,7R,8aS)-2,2,6,6-tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 101265138
2,2,6,6-Tetramethyl-3,7-bis(phenylsulfanyl)-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 5252094
(2R,4aR,8aR)-2,6-bis(benzenesulfonyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25198003
(2R,4aR,8aR)-2,6-bis(phenylsulfanyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25198004
(2R,4aR,6R,8aR)-2,6-bis(benzenesulfonyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25198159
(2R,3S,4S,4aS,8S,8aR)-3,4,8-trimethoxy-2-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 132521045

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane (CID 10501947) is (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane is c1ccc(SC2(Sc3ccccc3)[C@@H]3OCCC[C@H]3O[C@H]3CCCO[C@@H]32)cc1.
What is the InChIKey of (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is QQFWHZZASATGAG-COPRSSIGSA-N. The full InChI is InChI=1S/C23H26O3S2/c1-3-9-17(10-4-1)27-23(28-18-11-5-2-6-12-18)21-19(13-7-15-24-21)26-20-14-8-16-25-22(20)23/h1-6,9-12,19-22H,7-8,13-16H2/t19-,20+,21-,22+.
What are the key properties of (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane?
(1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 414.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,10S)-9,9-bis(phenylsulfanyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 10501947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).