(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol

C20H34O3 — CID 163091206

IUPAC(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol
SMILESC=C(CC/C=C(\C)C[C@@H](O)C=C(C)C)[C@H](O)CC/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,19-23H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+/t19-,20+/m0/s1
InChIKeyDMYRJIPUYNBFRS-GXPQHQHLSA-N
MW322.49 g/mol
LogP4.07
Rot. Bonds11

About (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol

(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol (PubChem CID 163091206) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol.

Molecular Properties

Compound Name(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol
PubChem CID163091206
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol
SMILESC=C(CC/C=C(\C)C[C@@H](O)C=C(C)C)[C@H](O)CC/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,19-23H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+/t19-,20+/m0/s1
InChIKeyDMYRJIPUYNBFRS-GXPQHQHLSA-N
XLogP4.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol with MolForge

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Related Compounds

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Crinitol
CID 6441081
(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
CID 6443625
Hydroxysqualene
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(1R,4E,7R,10E)-4,10-dimethyl-14-methylidene-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-ol
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Boletinin C
CID 10426301
Boletinin D
CID 11416024
boletinin B
CID 11723673
(2E,6E,11S,12R)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
CID 16681369
(1R,2E,4S,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-diene-1,4-diol
CID 15715159

Frequently Asked Questions

What is the IUPAC name of (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol?
The IUPAC name of (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol (CID 163091206) is (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol.
What is the SMILES notation for (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol?
The canonical SMILES for (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol is C=C(CC/C=C(\C)C[C@@H](O)C=C(C)C)[C@H](O)CC/C(C)=C/CO.
What is the InChIKey of (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol?
The InChIKey is DMYRJIPUYNBFRS-GXPQHQHLSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,19-23H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+/t19-,20+/m0/s1.
What are the key properties of (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol?
(2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol has a molecular weight of 322.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R,10E,13R)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,13-triol is sourced from PubChem (CID 163091206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).