(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol

C21H38O4 — CID 163104149

IUPAC(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol
SMILESC=C(C[C@@H](O)/C(C)=C/CC[C@@H](CO)CCC/C(=C\CO)CO)C(C)C
InChIInChI=1S/C21H38O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,11,16,19,21-25H,4-6,8-10,12-15H2,1-3H3/b17-7+,20-11+/t19-,21-/m1/s1
InChIKeyGNDMMQFAFXCKOZ-RXHBZMGCSA-N
MW354.53 g/mol
LogP3.37
Rot. Bonds14

About (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol

(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol (PubChem CID 163104149) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol.

Molecular Properties

Compound Name(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol
PubChem CID163104149
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol
SMILESC=C(C[C@@H](O)/C(C)=C/CC[C@@H](CO)CCC/C(=C\CO)CO)C(C)C
InChIInChI=1S/C21H38O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,11,16,19,21-25H,4-6,8-10,12-15H2,1-3H3/b17-7+,20-11+/t19-,21-/m1/s1
InChIKeyGNDMMQFAFXCKOZ-RXHBZMGCSA-N
XLogP3.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol?
The IUPAC name of (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol (CID 163104149) is (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol.
What is the SMILES notation for (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol?
The canonical SMILES for (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol is C=C(C[C@@H](O)/C(C)=C/CC[C@@H](CO)CCC/C(=C\CO)CO)C(C)C.
What is the InChIKey of (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol?
The InChIKey is GNDMMQFAFXCKOZ-RXHBZMGCSA-N. The full InChI is InChI=1S/C21H38O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,11,16,19,21-25H,4-6,8-10,12-15H2,1-3H3/b17-7+,20-11+/t19-,21-/m1/s1.
What are the key properties of (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol?
(2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol has a molecular weight of 354.53 g/mol, XLogP of 3.37, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7S,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,10-diene-1,12-diol is sourced from PubChem (CID 163104149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).