(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

C28H32O5 — CID 10837182

IUPAC(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC=CC[C@@]1(C)O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O
InChIInChI=1S/C28H32O5/c1-3-18-26(2)25(29)32-27(19-10-16-23(30-27)21-12-6-4-7-13-21)28(33-26)20-11-17-24(31-28)22-14-8-5-9-15-22/h3-9,12-15,23-24H,1,10-11,16-20H2,2H3/t23-,24+,26-,27+,28+/m1/s1
InChIKeyBDUAXGUNLVTIEO-BHHQIGSJSA-N
MW448.56 g/mol
LogP6.17
Rot. Bonds4

About (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (PubChem CID 10837182) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.

Molecular Properties

Compound Name(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
PubChem CID10837182
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC=CC[C@@]1(C)O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O
InChIInChI=1S/C28H32O5/c1-3-18-26(2)25(29)32-27(19-10-16-23(30-27)21-12-6-4-7-13-21)28(33-26)20-11-17-24(31-28)22-14-8-5-9-15-22/h3-9,12-15,23-24H,1,10-11,16-20H2,2H3/t23-,24+,26-,27+,28+/m1/s1
InChIKeyBDUAXGUNLVTIEO-BHHQIGSJSA-N
XLogP6.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The IUPAC name of (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (CID 10837182) is (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.
What is the SMILES notation for (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The canonical SMILES for (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is C=CC[C@@]1(C)O[C@@]2(CCC[C@@H](c3ccccc3)O2)[C@]2(CCC[C@H](c3ccccc3)O2)OC1=O.
What is the InChIKey of (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The InChIKey is BDUAXGUNLVTIEO-BHHQIGSJSA-N. The full InChI is InChI=1S/C28H32O5/c1-3-18-26(2)25(29)32-27(19-10-16-23(30-27)21-12-6-4-7-13-21)28(33-26)20-11-17-24(31-28)22-14-8-5-9-15-22/h3-9,12-15,23-24H,1,10-11,16-20H2,2H3/t23-,24+,26-,27+,28+/m1/s1.
What are the key properties of (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
(4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one has a molecular weight of 448.56 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S,11S,14R)-14-methyl-4,11-diphenyl-14-prop-2-enyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is sourced from PubChem (CID 10837182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).