(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one

C25H40O5 — CID 162869046

IUPAC(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC(=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO)CCC=C(C)CCC[C@H](C)CO
InChIInChI=1S/C25H40O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10,13,15,21,24,26-28H,4-6,8-9,11-12,14,16-18H2,1-3H3/t21-,24+/m0/s1
InChIKeyCCONHYLQHTWPKT-XUZZJYLKSA-N
MW420.59 g/mol
LogP4.39
Rot. Bonds15

About (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one

(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 162869046) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID162869046
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC(=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO)CCC=C(C)CCC[C@H](C)CO
InChIInChI=1S/C25H40O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10,13,15,21,24,26-28H,4-6,8-9,11-12,14,16-18H2,1-3H3/t21-,24+/m0/s1
InChIKeyCCONHYLQHTWPKT-XUZZJYLKSA-N
XLogP4.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
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 (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 162869046) is (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one is CC(=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO)CCC=C(C)CCC[C@H](C)CO.
What is the InChIKey of (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is CCONHYLQHTWPKT-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H40O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10,13,15,21,24,26-28H,4-6,8-9,11-12,14,16-18H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one?
(2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 420.59 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(15S)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 162869046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).