(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane

C33H60O7 — CID 134976589

IUPAC(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCC#CCC[C@@H]2COC(C)(C)O2)OCOC)O1
InChIInChI=1S/C33H60O7/c1-6-7-8-9-10-11-12-13-14-18-21-29(36-26-34-4)31-23-24-32(39-31)30(37-27-35-5)22-19-16-15-17-20-28-25-38-33(2,3)40-28/h28-32H,6-14,17-27H2,1-5H3/t28-,29+,30-,31+,32-/m1/s1
InChIKeyGNTWGVUBRCKEKE-IUHCWXKNSA-N
MW568.84 g/mol
LogP7.54
Rot. Bonds23

About (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 134976589) has the molecular formula C33H60O7 and a molecular weight of 568.84 g/mol. Its IUPAC name is (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID134976589
Molecular FormulaC33H60O7
Molecular Weight568.84 g/mol
Exact Mass568.43
IUPAC Name(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCC#CCC[C@@H]2COC(C)(C)O2)OCOC)O1
InChIInChI=1S/C33H60O7/c1-6-7-8-9-10-11-12-13-14-18-21-29(36-26-34-4)31-23-24-32(39-31)30(37-27-35-5)22-19-16-15-17-20-28-25-38-33(2,3)40-28/h28-32H,6-14,17-27H2,1-5H3/t28-,29+,30-,31+,32-/m1/s1
InChIKeyGNTWGVUBRCKEKE-IUHCWXKNSA-N
XLogP7.54
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane (CID 134976589) is (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@H]([C@@H](CCC#CCC[C@@H]2COC(C)(C)O2)OCOC)O1.
What is the InChIKey of (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GNTWGVUBRCKEKE-IUHCWXKNSA-N. The full InChI is InChI=1S/C33H60O7/c1-6-7-8-9-10-11-12-13-14-18-21-29(36-26-34-4)31-23-24-32(39-31)30(37-27-35-5)22-19-16-15-17-20-28-25-38-33(2,3)40-28/h28-32H,6-14,17-27H2,1-5H3/t28-,29+,30-,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 568.84 g/mol, XLogP of 7.54, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 134976589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).