4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C22H34O5 — CID 23930356

IUPAC4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O
InChIInChI=1S/C22H34O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-19,23-26H,4,6-8,10-12H2,1-3H3
InChIKeyADIALAZTBGIRSN-UHFFFAOYSA-N
MW378.51 g/mol
LogP1.94
Rot. Bonds4

About 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 23930356) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID23930356
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O
InChIInChI=1S/C22H34O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-19,23-26H,4,6-8,10-12H2,1-3H3
InChIKeyADIALAZTBGIRSN-UHFFFAOYSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 23930356) is 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CC1=CCC2C(C)(CO)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O.
What is the InChIKey of 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is ADIALAZTBGIRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-19,23-26H,4,6-8,10-12H2,1-3H3.
What are the key properties of 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 378.51 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 23930356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).