(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol

C20H36O4 — CID 134974664

IUPAC(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C20H36O4/c1-14-8-10-20(9-6-7-11-23-20)24-19(14)16(3)12-15(2)18(22-5)17(4)13-21/h12,14-15,17-19,21H,6-11,13H2,1-5H3/b16-12+/t14-,15+,17+,18-,19+,20+/m1/s1
InChIKeyPTVZDUJAUOSDGE-YHGVCELGSA-N
MW340.50 g/mol
LogP3.92
Rot. Bonds6

About (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol

(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol (PubChem CID 134974664) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol.

Molecular Properties

Compound Name(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
PubChem CID134974664
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C20H36O4/c1-14-8-10-20(9-6-7-11-23-20)24-19(14)16(3)12-15(2)18(22-5)17(4)13-21/h12,14-15,17-19,21H,6-11,13H2,1-5H3/b16-12+/t14-,15+,17+,18-,19+,20+/m1/s1
InChIKeyPTVZDUJAUOSDGE-YHGVCELGSA-N
XLogP3.92
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.92
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-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Limaol
CID 132489999
(2E,4S,5S,6E,8E)-10-((2R,3S,6S,8R,9S)-8-((1E,3E)-4-Carboxy-3-methylbuta-1,3-dien-1-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11848157
umbellacins G
CID 11501422
(2E,4S,5S,6E,8E)-10-[(2R,3S,6R,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11706052
Phorbaketal B
CID 44605827
pteridic acid C
CID 139589465
Pteridic acid G
CID 139589469
Mangalkanyl glucoside
CID 131751899
(2R,3S,6R,8R,10S)-2-[(2S)-butan-2-yl]-8-[(E,4S,5S)-6-hydroxy-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethylhex-2-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 21574041
Northern monosaccharide
CID 44564521
Northern aglycone
CID 44564522
Spirofungin A
CID 139587769

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol?
The IUPAC name of (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol (CID 134974664) is (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol.
What is the SMILES notation for (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol?
The canonical SMILES for (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol is CO[C@H]([C@@H](C)/C=C(\C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C)[C@@H](C)CO.
What is the InChIKey of (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol?
The InChIKey is PTVZDUJAUOSDGE-YHGVCELGSA-N. The full InChI is InChI=1S/C20H36O4/c1-14-8-10-20(9-6-7-11-23-20)24-19(14)16(3)12-15(2)18(22-5)17(4)13-21/h12,14-15,17-19,21H,6-11,13H2,1-5H3/b16-12+/t14-,15+,17+,18-,19+,20+/m1/s1.
What are the key properties of (E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol?
(E,2S,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol has a molecular weight of 340.50 g/mol, XLogP of 3.92, 6 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-2,4-dimethyl-6-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]hept-5-en-1-ol is sourced from PubChem (CID 134974664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).