(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol

C18H34O4 — CID 134974363

IUPAC(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@](C)(OC)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C18H34O4/c1-12-8-9-18(5,21-7)22-17(12)14(3)10-13(2)16(20-6)15(4)11-19/h10,12-13,15-17,19H,8-9,11H2,1-7H3/b14-10+/t12-,13+,15+,16-,17+,18+/m1/s1
InChIKeyYHNBYMKIWZHJCI-PWDZPUOSSA-N
MW314.47 g/mol
LogP3.39
Rot. Bonds7

About (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol

(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol (PubChem CID 134974363) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
PubChem CID134974363
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@](C)(OC)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C18H34O4/c1-12-8-9-18(5,21-7)22-17(12)14(3)10-13(2)16(20-6)15(4)11-19/h10,12-13,15-17,19H,8-9,11H2,1-7H3/b14-10+/t12-,13+,15+,16-,17+,18+/m1/s1
InChIKeyYHNBYMKIWZHJCI-PWDZPUOSSA-N
XLogP3.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
umbellacins G
CID 11501422
(-)-trans-Carveol glucoside
CID 10710378
Phorbaketal B
CID 44605827
Perilloside A
CID 3086657
(+)-trans-Carveol glucoside
CID 101686917
Mangalkanyl glucoside
CID 131751899
(2S,3R,4R)-2-[(E)-4-butoxy-2-methylbut-2-enyl]-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxane-3,4-diol
CID 44287214
Northern monosaccharide
CID 44564521
Northern aglycone
CID 44564522
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
CID 10567249
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
CID 11585511

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol?
The IUPAC name of (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol (CID 134974363) is (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol.
What is the SMILES notation for (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol?
The canonical SMILES for (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol is CO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@](C)(OC)CC[C@H]1C)[C@@H](C)CO.
What is the InChIKey of (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol?
The InChIKey is YHNBYMKIWZHJCI-PWDZPUOSSA-N. The full InChI is InChI=1S/C18H34O4/c1-12-8-9-18(5,21-7)22-17(12)14(3)10-13(2)16(20-6)15(4)11-19/h10,12-13,15-17,19H,8-9,11H2,1-7H3/b14-10+/t12-,13+,15+,16-,17+,18+/m1/s1.
What are the key properties of (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol?
(E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol has a molecular weight of 314.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S)-3-methoxy-6-[(2S,3R,6S)-6-methoxy-3,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-en-1-ol is sourced from PubChem (CID 134974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).