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

C25H40O5 — CID 44585956

IUPAC3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
SMILESC/C(=C\CC/C(=C/CC1OC(=O)C=C1CO)CO)CCC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-
InChIKeyBYAXMGMKQCMKDN-MXZVUSGPSA-N
MW420.59 g/mol
LogP4.22
Rot. Bonds10

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

3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one (PubChem CID 44585956) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
PubChem CID44585956
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one
SMILESC/C(=C\CC/C(=C/CC1OC(=O)C=C1CO)CO)CCC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-
InChIKeyBYAXMGMKQCMKDN-MXZVUSGPSA-N
XLogP4.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The IUPAC name of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one (CID 44585956) is 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one is C/C(=C\CC/C(=C/CC1OC(=O)C=C1CO)CO)CCC1C(C)(C)CCCC1(C)O.
What is the InChIKey of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
The InChIKey is BYAXMGMKQCMKDN-MXZVUSGPSA-N. The full InChI is InChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-.
What are the key properties of 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one?
3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one has a molecular weight of 420.59 g/mol, XLogP of 4.22, 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-(2-hydroxy-2,6,6-trimethylcyclohexyl)-7-methylnona-2,6-dienyl]-2H-furan-5-one is sourced from PubChem (CID 44585956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).