(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol

C20H36O7 — CID 146682593

IUPAC(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol
SMILESC/C(=C\CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C20H36O7/c1-13(8-9-16(22)20(3,4)25)6-5-7-14(2)10-11-26-19-18(24)17(23)15(21)12-27-19/h6,10,15-19,21-25H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t15-,16?,17-,18-,19+/m1/s1
InChIKeyQACWMNZFODZSPG-UHRNMSSKSA-N
MW388.50 g/mol
LogP1.03
Rot. Bonds10

About (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol

(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol (PubChem CID 146682593) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol
PubChem CID146682593
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol
SMILESC/C(=C\CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C20H36O7/c1-13(8-9-16(22)20(3,4)25)6-5-7-14(2)10-11-26-19-18(24)17(23)15(21)12-27-19/h6,10,15-19,21-25H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t15-,16?,17-,18-,19+/m1/s1
InChIKeyQACWMNZFODZSPG-UHRNMSSKSA-N
XLogP1.03
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol (CID 146682593) is (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol is C/C(=C\CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol?
The InChIKey is QACWMNZFODZSPG-UHRNMSSKSA-N. The full InChI is InChI=1S/C20H36O7/c1-13(8-9-16(22)20(3,4)25)6-5-7-14(2)10-11-26-19-18(24)17(23)15(21)12-27-19/h6,10,15-19,21-25H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t15-,16?,17-,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol?
(2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol has a molecular weight of 388.50 g/mol, XLogP of 1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]oxane-3,4,5-triol is sourced from PubChem (CID 146682593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).