(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one

C20H20O3 — CID 134958075

IUPAC(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one
SMILESO=C1Cc2ccccc2C[C@]2(OCCC[C@@H]2c2ccccc2)O1
InChIInChI=1S/C20H20O3/c21-19-13-16-9-4-5-10-17(16)14-20(23-19)18(11-6-12-22-20)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2/t18-,20+/m1/s1
InChIKeyQSKWGRAWCGDAPS-QUCCMNQESA-N
MW308.38 g/mol
LogP3.62
Rot. Bonds1

About (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one

(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one (PubChem CID 134958075) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one.

Molecular Properties

Compound Name(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one
PubChem CID134958075
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one
SMILESO=C1Cc2ccccc2C[C@]2(OCCC[C@@H]2c2ccccc2)O1
InChIInChI=1S/C20H20O3/c21-19-13-16-9-4-5-10-17(16)14-20(23-19)18(11-6-12-22-20)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2/t18-,20+/m1/s1
InChIKeyQSKWGRAWCGDAPS-QUCCMNQESA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2'aS,8'bR)-spiro[1,3-dioxane-2,3'-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene]
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4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
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(2S,6S)-6-methyl-2-phenyl-1,4-dioxaspiro[4.5]decan-3-one
CID 101235287
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CID 107135477
(6S,7S)-6-methyl-7-phenyl-1,4-dioxa-10-azaspiro[4.9]tetradecan-11-one
CID 146248444
2-phenyl-1,3-dioxonane
CID 70602118
3-(2-butyl-3-phenyloxan-2-yl)piperidin-4-one
CID 70278553
(1,2-diphenylcyclooctyl)phosphane
CID 22238653
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
tert-butyl (5S,10R)-4-oxo-10-phenyl-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 134957795
(2S,3R)-3-fluoro-2-phenyloxane
CID 102315049

Frequently Asked Questions

What is the IUPAC name of (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one?
The IUPAC name of (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one (CID 134958075) is (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one.
What is the SMILES notation for (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one?
The canonical SMILES for (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one is O=C1Cc2ccccc2C[C@]2(OCCC[C@@H]2c2ccccc2)O1.
What is the InChIKey of (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one?
The InChIKey is QSKWGRAWCGDAPS-QUCCMNQESA-N. The full InChI is InChI=1S/C20H20O3/c21-19-13-16-9-4-5-10-17(16)14-20(23-19)18(11-6-12-22-20)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2/t18-,20+/m1/s1.
What are the key properties of (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one?
(3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S)-3'-phenylspiro[1,5-dihydro-3-benzoxepine-4,2'-oxane]-2-one is sourced from PubChem (CID 134958075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).