(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene

C30H30O5S2 — CID 125033141

IUPAC(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C(=C(C)C)[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O5S2/c1-17(2)23-21-15-16-22(23)30-26-24(18(3)4)25(29(21,30)35-30)27(36(31,32)19-11-7-5-8-12-19)28(26)37(33,34)20-13-9-6-10-14-20/h5-16,21-22,25-28H,1-4H3/t21-,22-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyAAWXEEPWGXPHDU-NTZBCTBQSA-N
MW534.70 g/mol
LogP4.93
Rot. Bonds4

About (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene

(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene (PubChem CID 125033141) has the molecular formula C30H30O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene.

Molecular Properties

Compound Name(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene
PubChem CID125033141
Molecular FormulaC30H30O5S2
Molecular Weight534.70 g/mol
Exact Mass534.15
IUPAC Name(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C(=C(C)C)[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O5S2/c1-17(2)23-21-15-16-22(23)30-26-24(18(3)4)25(29(21,30)35-30)27(36(31,32)19-11-7-5-8-12-19)28(26)37(33,34)20-13-9-6-10-14-20/h5-16,21-22,25-28H,1-4H3/t21-,22-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyAAWXEEPWGXPHDU-NTZBCTBQSA-N
XLogP4.93
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene?
The IUPAC name of (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene (CID 125033141) is (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene.
What is the SMILES notation for (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene?
The canonical SMILES for (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene is CC(C)=C1[C@H]2C=C[C@H]1[C@]13O[C@@]21[C@H]1C(=C(C)C)[C@H]3[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene?
The InChIKey is AAWXEEPWGXPHDU-NTZBCTBQSA-N. The full InChI is InChI=1S/C30H30O5S2/c1-17(2)23-21-15-16-22(23)30-26-24(18(3)4)25(29(21,30)35-30)27(36(31,32)19-11-7-5-8-12-19)28(26)37(33,34)20-13-9-6-10-14-20/h5-16,21-22,25-28H,1-4H3/t21-,22-,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene?
(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene has a molecular weight of 534.70 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene is sourced from PubChem (CID 125033141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).