(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine

C16H20O4S — CID 139121021

IUPAC(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine
SMILESCO[C@@]12OCCCC[C@@H]1C=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-19-16-13(7-5-6-12-20-16)10-11-15(16)21(17,18)14-8-3-2-4-9-14/h2-4,8-11,13,15H,5-7,12H2,1H3/t13-,15+,16-/m1/s1
InChIKeyGDKSCONDWAAEKZ-VNQPRFMTSA-N
MW308.40 g/mol
LogP2.56
Rot. Bonds3

About (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine

(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine (PubChem CID 139121021) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine.

Molecular Properties

Compound Name(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine
PubChem CID139121021
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine
SMILESCO[C@@]12OCCCC[C@@H]1C=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-19-16-13(7-5-6-12-20-16)10-11-15(16)21(17,18)14-8-3-2-4-9-14/h2-4,8-11,13,15H,5-7,12H2,1H3/t13-,15+,16-/m1/s1
InChIKeyGDKSCONDWAAEKZ-VNQPRFMTSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine?
The IUPAC name of (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine (CID 139121021) is (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine.
What is the SMILES notation for (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine?
The canonical SMILES for (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine is CO[C@@]12OCCCC[C@@H]1C=C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine?
The InChIKey is GDKSCONDWAAEKZ-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H20O4S/c1-19-16-13(7-5-6-12-20-16)10-11-15(16)21(17,18)14-8-3-2-4-9-14/h2-4,8-11,13,15H,5-7,12H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine?
(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine has a molecular weight of 308.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine is sourced from PubChem (CID 139121021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).