3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one

C25H38O4 — CID 162933010

IUPAC3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=CC[C@@H](O)C1=CC(=O)OC1)CO
InChIInChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24(27)23-16-25(28)29-18-23/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/t24-/m1/s1
InChIKeyVILQISSGAQMQCL-XMMPIXPASA-N
MW402.58 g/mol
LogP5.34
Rot. Bonds13

About 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one

3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one (PubChem CID 162933010) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
PubChem CID162933010
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=CC[C@@H](O)C1=CC(=O)OC1)CO
InChIInChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24(27)23-16-25(28)29-18-23/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/t24-/m1/s1
InChIKeyVILQISSGAQMQCL-XMMPIXPASA-N
XLogP5.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10024065
(3Z,5E,8R,9E,11Z,14S,16S,17E,19E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 6451096
(6Z)-neomanoalide
CID 10001183
Boletinin F
CID 11429615
Hippolide E
CID 53355992
Aruncin A
CID 54586593
Koshikalide
CID 139585071
Macrolactin I
CID 6390938
Macrolactin M
CID 9888162
Macrolactin H
CID 9978474

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one?
The IUPAC name of 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one (CID 162933010) is 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one is CC(C)=CCCC(C)=CCCC(C)=CCCC(=CC[C@@H](O)C1=CC(=O)OC1)CO.
What is the InChIKey of 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one?
The InChIKey is VILQISSGAQMQCL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24(27)23-16-25(28)29-18-23/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/t24-/m1/s1.
What are the key properties of 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one?
3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one has a molecular weight of 402.58 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one is sourced from PubChem (CID 162933010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).