(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one

C19H22O3 — CID 10637822

IUPAC(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
SMILESO=C1/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C19H22O3/c20-17-16(14-15-6-2-1-3-7-15)8-11-18(9-4-12-21-18)19(17)10-5-13-22-19/h1-3,6-7,14H,4-5,8-13H2/b16-14+/t18-,19-/m1/s1
InChIKeyRUANXNKNYYZHHD-VVTZJZJLSA-N
MW298.38 g/mol
LogP3.53
Rot. Bonds1

About (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one

(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one (PubChem CID 10637822) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one.

Molecular Properties

Compound Name(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
PubChem CID10637822
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
SMILESO=C1/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C19H22O3/c20-17-16(14-15-6-2-1-3-7-15)8-11-18(9-4-12-21-18)19(17)10-5-13-22-19/h1-3,6-7,14H,4-5,8-13H2/b16-14+/t18-,19-/m1/s1
InChIKeyRUANXNKNYYZHHD-VVTZJZJLSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane
CID 134982477
(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol
CID 10642152
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
CID 6516835
[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
CID 7042649
2-benzylidenecyclobutan-1-one
CID 73042587
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
(5E)-5-benzylidene-2-methyl-2-(3-methylphenyl)cyclopentan-1-one
CID 59990618
[(E)-[(2E)-2-benzylidenecyclohexylidene]methyl]-trimethylsilane
CID 10539037

Frequently Asked Questions

What is the IUPAC name of (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one?
The IUPAC name of (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one (CID 10637822) is (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one.
What is the SMILES notation for (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one?
The canonical SMILES for (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one is O=C1/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2.
What is the InChIKey of (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one?
The InChIKey is RUANXNKNYYZHHD-VVTZJZJLSA-N. The full InChI is InChI=1S/C19H22O3/c20-17-16(14-15-6-2-1-3-7-15)8-11-18(9-4-12-21-18)19(17)10-5-13-22-19/h1-3,6-7,14H,4-5,8-13H2/b16-14+/t18-,19-/m1/s1.
What are the key properties of (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one?
(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one has a molecular weight of 298.38 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one is sourced from PubChem (CID 10637822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).