1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

C22H34O5 — CID 44715185

IUPAC1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O
InChIInChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3
InChIKeyGVERAYRFYVBXKO-UHFFFAOYSA-N
MW378.51 g/mol
LogP1.94
Rot. Bonds3

About 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (PubChem CID 44715185) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
PubChem CID44715185
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O
InChIInChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3
InChIKeyGVERAYRFYVBXKO-UHFFFAOYSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
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 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The IUPAC name of 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (CID 44715185) is 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O.
What is the InChIKey of 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The InChIKey is GVERAYRFYVBXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3.
What are the key properties of 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol has a molecular weight of 378.51 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is sourced from PubChem (CID 44715185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).