2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one

C25H38O5 — CID 6444273

IUPAC2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC1=C(CCC(C)(O)/C=C/C/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1
InChIInChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3/b13-6+,19-9-
InChIKeyBTSJKOQHESKBDD-MAYWLHCHSA-N
MW418.57 g/mol
LogP4.14
Rot. Bonds10

About 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one

2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 6444273) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID6444273
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC1=C(CCC(C)(O)/C=C/C/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1
InChIInChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3/b13-6+,19-9-
InChIKeyBTSJKOQHESKBDD-MAYWLHCHSA-N
XLogP4.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.14
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 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 6444273) is 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one is CC1=C(CCC(C)(O)/C=C/C/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1.
What is the InChIKey of 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is BTSJKOQHESKBDD-MAYWLHCHSA-N. The full InChI is InChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3/b13-6+,19-9-.
What are the key properties of 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one?
2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 418.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 6444273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).