(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

C21H34O5 — CID 11257111

IUPAC(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC#CCC/C=C(\C)CC[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)C[C@@]1(C)OCOC
InChIInChI=1S/C21H34O5/c1-7-8-9-10-16(2)11-12-19-21(5,24-15-22-6)13-17(25-19)18-14-23-20(3,4)26-18/h1,10,17-19H,8-9,11-15H2,2-6H3/b16-10+/t17-,18+,19-,21+/m0/s1
InChIKeyLDTKXONUZNOSTA-DCVYBDTFSA-N
MW366.50 g/mol
LogP3.81
Rot. Bonds9

About (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11257111) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11257111
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC#CCC/C=C(\C)CC[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)C[C@@]1(C)OCOC
InChIInChI=1S/C21H34O5/c1-7-8-9-10-16(2)11-12-19-21(5,24-15-22-6)13-17(25-19)18-14-23-20(3,4)26-18/h1,10,17-19H,8-9,11-15H2,2-6H3/b16-10+/t17-,18+,19-,21+/m0/s1
InChIKeyLDTKXONUZNOSTA-DCVYBDTFSA-N
XLogP3.81
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', '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-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 11257111) is (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is C#CCC/C=C(\C)CC[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)C[C@@]1(C)OCOC.
What is the InChIKey of (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LDTKXONUZNOSTA-DCVYBDTFSA-N. The full InChI is InChI=1S/C21H34O5/c1-7-8-9-10-16(2)11-12-19-21(5,24-15-22-6)13-17(25-19)18-14-23-20(3,4)26-18/h1,10,17-19H,8-9,11-15H2,2-6H3/b16-10+/t17-,18+,19-,21+/m0/s1.
What are the key properties of (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 366.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,4R,5S)-4-(methoxymethoxy)-4-methyl-5-[(E)-3-methyloct-3-en-7-ynyl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).