(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C25H28O5 — CID 11080061

IUPAC(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC1O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O
InChIInChI=1S/C25H28O5/c1-18-23(26)30-25(17-9-15-22(29-25)20-12-6-3-7-13-20)24(27-18)16-8-14-21(28-24)19-10-4-2-5-11-19/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3/t18?,21-,22+,24+,25-/m0/s1
InChIKeyIUUGRQLJSNNHOP-QVZIWCJJSA-N
MW408.49 g/mol
LogP5.22
Rot. Bonds2

About (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 11080061) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID11080061
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESCC1O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O
InChIInChI=1S/C25H28O5/c1-18-23(26)30-25(17-9-15-22(29-25)20-12-6-3-7-13-20)24(27-18)16-8-14-21(28-24)19-10-4-2-5-11-19/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3/t18?,21-,22+,24+,25-/m0/s1
InChIKeyIUUGRQLJSNNHOP-QVZIWCJJSA-N
XLogP5.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 11080061) is (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is CC1O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O.
What is the InChIKey of (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is IUUGRQLJSNNHOP-QVZIWCJJSA-N. The full InChI is InChI=1S/C25H28O5/c1-18-23(26)30-25(17-9-15-22(29-25)20-12-6-3-7-13-20)24(27-18)16-8-14-21(28-24)19-10-4-2-5-11-19/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3/t18?,21-,22+,24+,25-/m0/s1.
What are the key properties of (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 408.49 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 11080061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).