(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]

C16H18O4S — CID 138984017

IUPAC(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@]21CCC=CCO1
InChIInChI=1S/C16H18O4S/c17-21(18,14-7-3-1-4-8-14)15-11-13(15)12-20-16(15)9-5-2-6-10-19-16/h1-4,6-8,13H,5,9-12H2/t13-,15+,16-/m1/s1
InChIKeyKHXSPVLKFKQUFC-VNQPRFMTSA-N
MW306.38 g/mol
LogP2.31
Rot. Bonds2

About (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]

(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine] (PubChem CID 138984017) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine].

Molecular Properties

Compound Name(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]
PubChem CID138984017
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@]21CCC=CCO1
InChIInChI=1S/C16H18O4S/c17-21(18,14-7-3-1-4-8-14)15-11-13(15)12-20-16(15)9-5-2-6-10-19-16/h1-4,6-8,13H,5,9-12H2/t13-,15+,16-/m1/s1
InChIKeyKHXSPVLKFKQUFC-VNQPRFMTSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.31
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 (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]?
The IUPAC name of (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine] (CID 138984017) is (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine].
What is the SMILES notation for (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]?
The canonical SMILES for (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine] is O=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CO[C@]21CCC=CCO1.
What is the InChIKey of (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]?
The InChIKey is KHXSPVLKFKQUFC-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H18O4S/c17-21(18,14-7-3-1-4-8-14)15-11-13(15)12-20-16(15)9-5-2-6-10-19-16/h1-4,6-8,13H,5,9-12H2/t13-,15+,16-/m1/s1.
What are the key properties of (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine]?
(1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine] has a molecular weight of 306.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-1-(benzenesulfonyl)spiro[3-oxabicyclo[3.1.0]hexane-2,7'-5,6-dihydro-2H-oxepine] is sourced from PubChem (CID 138984017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).