(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene

C27H20ClNO3S — CID 15417660

IUPAC(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2c3c(-c4ccccc4)oc(-c4ccccc4)c3[C@@H]1C[C@H]2Cl
InChIInChI=1S/C27H20ClNO3S/c28-19-15-18-22-24(23(19)27(18)33-21-14-8-7-13-20(21)29(30)31)26(17-11-5-2-6-12-17)32-25(22)16-9-3-1-4-10-16/h1-14,18-19,23,27H,15H2/t18-,19+,23+,27-/m0/s1
InChIKeyLRDGAYVDNPMNOI-JVRGUZJSSA-N
MW473.98 g/mol
LogP7.87
Rot. Bonds5

About (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene

(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 15417660) has the molecular formula C27H20ClNO3S and a molecular weight of 473.98 g/mol. Its IUPAC name is (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID15417660
Molecular FormulaC27H20ClNO3S
Molecular Weight473.98 g/mol
Exact Mass473.09
IUPAC Name(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2c3c(-c4ccccc4)oc(-c4ccccc4)c3[C@@H]1C[C@H]2Cl
InChIInChI=1S/C27H20ClNO3S/c28-19-15-18-22-24(23(19)27(18)33-21-14-8-7-13-20(21)29(30)31)26(17-11-5-2-6-12-17)32-25(22)16-9-3-1-4-10-16/h1-14,18-19,23,27H,15H2/t18-,19+,23+,27-/m0/s1
InChIKeyLRDGAYVDNPMNOI-JVRGUZJSSA-N
XLogP7.87
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
CID 13110656
(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51420197
(1S,2S,3aR,4S,9bR)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766467
6-chloro-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-2-carboxylic acid
CID 146574068
(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
CID 23240379
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11947508
(1R,2S,3aR,4R,9bS)-1-chloro-9-nitro-2-(2-nitrophenyl)sulfanyl-4-propyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11917955
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
CID 125028457

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene (CID 15417660) is (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene is O=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2c3c(-c4ccccc4)oc(-c4ccccc4)c3[C@@H]1C[C@H]2Cl.
What is the InChIKey of (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is LRDGAYVDNPMNOI-JVRGUZJSSA-N. The full InChI is InChI=1S/C27H20ClNO3S/c28-19-15-18-22-24(23(19)27(18)33-21-14-8-7-13-20(21)29(30)31)26(17-11-5-2-6-12-17)32-25(22)16-9-3-1-4-10-16/h1-14,18-19,23,27H,15H2/t18-,19+,23+,27-/m0/s1.
What are the key properties of (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene?
(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 473.98 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 15417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).