(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol

C20H34O4 — CID 71508827

IUPAC(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@H](O)CC/C(CO)=C\[C@@H]1O
InChIInChI=1S/C20H34O4/c1-14(2)17-9-7-15(3)6-5-11-20(4,24)19(23)10-8-16(13-21)12-18(17)22/h6,12,17-19,21-24H,1,5,7-11,13H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1
InChIKeyVJFKPOBSCAXIMO-LDTXXPTRSA-N
MW338.49 g/mol
LogP2.87
Rot. Bonds2

About (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol

(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol (PubChem CID 71508827) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol.

Molecular Properties

Compound Name(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol
PubChem CID71508827
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@H](O)CC/C(CO)=C\[C@@H]1O
InChIInChI=1S/C20H34O4/c1-14(2)17-9-7-15(3)6-5-11-20(4,24)19(23)10-8-16(13-21)12-18(17)22/h6,12,17-19,21-24H,1,5,7-11,13H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1
InChIKeyVJFKPOBSCAXIMO-LDTXXPTRSA-N
XLogP2.87
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol?
The IUPAC name of (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol (CID 71508827) is (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol.
What is the SMILES notation for (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol?
The canonical SMILES for (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol is C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(O)[C@H](O)CC/C(CO)=C\[C@@H]1O.
What is the InChIKey of (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol?
The InChIKey is VJFKPOBSCAXIMO-LDTXXPTRSA-N. The full InChI is InChI=1S/C20H34O4/c1-14(2)17-9-7-15(3)6-5-11-20(4,24)19(23)10-8-16(13-21)12-18(17)22/h6,12,17-19,21-24H,1,5,7-11,13H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol?
(1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol has a molecular weight of 338.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5E,7S,8R,11E)-5-(hydroxymethyl)-1,11-dimethyl-8-prop-1-en-2-ylcyclotetradeca-5,11-diene-1,2,7-triol is sourced from PubChem (CID 71508827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).