2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

C21H34O4 — CID 146532073

IUPAC2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1
InChIInChI=1S/C21H34O4/c1-14-12-18(24-17(4)16(14)3)6-8-20-15(2)13-19(25-20)7-9-21-22-10-5-11-23-21/h14,17-21H,2-3,5-13H2,1,4H3/t14-,17-,18+,19+,20+/m1/s1
InChIKeyHMXZOCVAWBPHRB-NSYSGPAISA-N
MW350.50 g/mol
LogP4.39
Rot. Bonds6

About 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane

2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (PubChem CID 146532073) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
PubChem CID146532073
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1
InChIInChI=1S/C21H34O4/c1-14-12-18(24-17(4)16(14)3)6-8-20-15(2)13-19(25-20)7-9-21-22-10-5-11-23-21/h14,17-21H,2-3,5-13H2,1,4H3/t14-,17-,18+,19+,20+/m1/s1
InChIKeyHMXZOCVAWBPHRB-NSYSGPAISA-N
XLogP4.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane (CID 146532073) is 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is C=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C)O1.
What is the InChIKey of 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
The InChIKey is HMXZOCVAWBPHRB-NSYSGPAISA-N. The full InChI is InChI=1S/C21H34O4/c1-14-12-18(24-17(4)16(14)3)6-8-20-15(2)13-19(25-20)7-9-21-22-10-5-11-23-21/h14,17-21H,2-3,5-13H2,1,4H3/t14-,17-,18+,19+,20+/m1/s1.
What are the key properties of 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane?
2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane has a molecular weight of 350.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-4,6-dimethyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 146532073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).