(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

C29H21ClOS — CID 139038677

IUPAC(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESCl[C@]12[C@H](Sc3ccccc3)[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H21ClOS/c30-28-25(26(28)32-22-16-8-3-9-17-22)27(20-12-4-1-5-13-20)23-18-10-11-19-24(23)29(28,31-27)21-14-6-2-7-15-21/h1-19,25-26H/t25-,26+,27-,28-,29+/m0/s1
InChIKeyUIIPMFCOKILIAA-UCWKTGAJSA-N
MW453.01 g/mol
LogP6.99
Rot. Bonds4

About (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene

(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (PubChem CID 139038677) has the molecular formula C29H21ClOS and a molecular weight of 453.01 g/mol. Its IUPAC name is (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
PubChem CID139038677
Molecular FormulaC29H21ClOS
Molecular Weight453.01 g/mol
Exact Mass452.10
IUPAC Name(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
SMILESCl[C@]12[C@H](Sc3ccccc3)[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H21ClOS/c30-28-25(26(28)32-22-16-8-3-9-17-22)27(20-12-4-1-5-13-20)23-18-10-11-19-24(23)29(28,31-27)21-14-6-2-7-15-21/h1-19,25-26H/t25-,26+,27-,28-,29+/m0/s1
InChIKeyUIIPMFCOKILIAA-UCWKTGAJSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The IUPAC name of (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene (CID 139038677) is (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The canonical SMILES for (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is Cl[C@]12[C@H](Sc3ccccc3)[C@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
The InChIKey is UIIPMFCOKILIAA-UCWKTGAJSA-N. The full InChI is InChI=1S/C29H21ClOS/c30-28-25(26(28)32-22-16-8-3-9-17-22)27(20-12-4-1-5-13-20)23-18-10-11-19-24(23)29(28,31-27)21-14-6-2-7-15-21/h1-19,25-26H/t25-,26+,27-,28-,29+/m0/s1.
What are the key properties of (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene?
(1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene has a molecular weight of 453.01 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10R,11R)-9-chloro-1,8-diphenyl-10-phenylsulfanyl-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene is sourced from PubChem (CID 139038677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).