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

C25H38O5 — CID 10047645

IUPAC3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1O
InChIInChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3/b17-6+,19-9-
InChIKeyBKHHGIGVYWPIJC-GPKGBNBSSA-N
MW418.57 g/mol
LogP4.14
Rot. Bonds10

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

3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one (PubChem CID 10047645) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
PubChem CID10047645
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1O
InChIInChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3/b17-6+,19-9-
InChIKeyBKHHGIGVYWPIJC-GPKGBNBSSA-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 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The IUPAC name of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one (CID 10047645) is 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(=C/CC2OC(=O)C=C2CO)CO)C(C)(C)CCC1O.
What is the InChIKey of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The InChIKey is BKHHGIGVYWPIJC-GPKGBNBSSA-N. The full InChI is InChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3/b17-6+,19-9-.
What are the key properties of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-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 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methylnona-2,6-dienyl]-2H-furan-5-one is sourced from PubChem (CID 10047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).