(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H38O8 — CID 162945724

IUPAC(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(CC/C=C(\C)CC[C@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O8/c1-6-21(5,11-7-8-13(2)9-10-15(23)20(3,4)27)29-19-18(26)17(25)16(24)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15+,16-,17+,18-,19-,21-/m1/s1
InChIKeyYMBIFCWAAQZSSV-FJAOQAIDSA-N
MW418.53 g/mol
LogP0.39
Rot. Bonds11

About (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162945724) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162945724
Molecular FormulaC21H38O8
Molecular Weight418.53 g/mol
Exact Mass418.26
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(CC/C=C(\C)CC[C@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O8/c1-6-21(5,11-7-8-13(2)9-10-15(23)20(3,4)27)29-19-18(26)17(25)16(24)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15+,16-,17+,18-,19-,21-/m1/s1
InChIKeyYMBIFCWAAQZSSV-FJAOQAIDSA-N
XLogP0.39
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162945724) is (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@](C)(CC/C=C(\C)CC[C@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YMBIFCWAAQZSSV-FJAOQAIDSA-N. The full InChI is InChI=1S/C21H38O8/c1-6-21(5,11-7-8-13(2)9-10-15(23)20(3,4)27)29-19-18(26)17(25)16(24)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15+,16-,17+,18-,19-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.53 g/mol, XLogP of 0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162945724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).