(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one

C25H38O5 — CID 53355995

IUPAC(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESC=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO
InChIInChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3/b19-9+,20-8+,21-12-/t23-,24-/m1/s1
InChIKeyXNMRMIQHFBZNQK-QONDXCIHSA-N
MW418.57 g/mol
LogP4.31
Rot. Bonds14

About (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one

(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 53355995) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID53355995
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESC=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO
InChIInChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3/b19-9+,20-8+,21-12-/t23-,24-/m1/s1
InChIKeyXNMRMIQHFBZNQK-QONDXCIHSA-N
XLogP4.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 53355995) is (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one is C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO.
What is the InChIKey of (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is XNMRMIQHFBZNQK-QONDXCIHSA-N. The full InChI is InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3/b19-9+,20-8+,21-12-/t23-,24-/m1/s1.
What are the key properties of (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one?
(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 418.57 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 53355995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).