(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol

C22H30O4 — CID 10642152

IUPAC(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol
SMILESOCCC[C@@]1(O)/C(=C/c2ccccc2)CC[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C22H30O4/c23-14-4-11-21(24)19(17-18-7-2-1-3-8-18)9-13-20(10-5-15-25-20)22(21)12-6-16-26-22/h1-3,7-8,17,23-24H,4-6,9-16H2/b19-17+/t20-,21+,22-/m0/s1
InChIKeyDCTACWUJJHAFKA-WFPKFRLHSA-N
MW358.48 g/mol
LogP3.47
Rot. Bonds4

About (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol

(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol (PubChem CID 10642152) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol.

Molecular Properties

Compound Name(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol
PubChem CID10642152
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol
SMILESOCCC[C@@]1(O)/C(=C/c2ccccc2)CC[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C22H30O4/c23-14-4-11-21(24)19(17-18-7-2-1-3-8-18)9-13-20(10-5-15-25-20)22(21)12-6-16-26-22/h1-3,7-8,17,23-24H,4-6,9-16H2/b19-17+/t20-,21+,22-/m0/s1
InChIKeyDCTACWUJJHAFKA-WFPKFRLHSA-N
XLogP3.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol?
The IUPAC name of (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol (CID 10642152) is (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol.
What is the SMILES notation for (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol?
The canonical SMILES for (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol is OCCC[C@@]1(O)/C(=C/c2ccccc2)CC[C@@]2(CCCO2)[C@@]12CCCO2.
What is the InChIKey of (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol?
The InChIKey is DCTACWUJJHAFKA-WFPKFRLHSA-N. The full InChI is InChI=1S/C22H30O4/c23-14-4-11-21(24)19(17-18-7-2-1-3-8-18)9-13-20(10-5-15-25-20)22(21)12-6-16-26-22/h1-3,7-8,17,23-24H,4-6,9-16H2/b19-17+/t20-,21+,22-/m0/s1.
What are the key properties of (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol?
(5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol has a molecular weight of 358.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,11R,12E)-12-benzylidene-11-(3-hydroxypropyl)-4,7-dioxadispiro[4.0.46.45]tetradecan-11-ol is sourced from PubChem (CID 10642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).