(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol

C20H38O5 — CID 71661809

IUPAC(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)C[C@@H](OCOC)[C@@H](C)CO
InChIInChI=1S/C20H38O5/c1-7-8-9-17-18(25-20(4,5)24-17)11-10-15(2)12-19(16(3)13-21)23-14-22-6/h7,15-19,21H,1,8-14H2,2-6H3/t15-,16-,17-,18-,19+/m0/s1
InChIKeyHULCUZRLPZMNAZ-VPAKFMSCSA-N
MW358.52 g/mol
LogP3.90
Rot. Bonds13

About (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol

(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol (PubChem CID 71661809) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol.

Molecular Properties

Compound Name(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol
PubChem CID71661809
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol
SMILESC=CCC[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)C[C@@H](OCOC)[C@@H](C)CO
InChIInChI=1S/C20H38O5/c1-7-8-9-17-18(25-20(4,5)24-17)11-10-15(2)12-19(16(3)13-21)23-14-22-6/h7,15-19,21H,1,8-14H2,2-6H3/t15-,16-,17-,18-,19+/m0/s1
InChIKeyHULCUZRLPZMNAZ-VPAKFMSCSA-N
XLogP3.90
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 132849660
(2S)-2-(methoxymethoxy)hex-5-en-1-ol
CID 11506501
(2R,3R)-2,3-bis(methoxymethoxy)butane-1,4-diol
CID 11063695
[(2S,3S)-3-[(3S)-3,5-dimethylhexyl]-2-methyloxiran-2-yl]methanol
CID 11790226
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11101436
4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 101232396
(2R)-2-(methoxymethoxy)butane-1,3-diol
CID 87662516
(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
CID 71567435
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
(4R,5E,8R)-8-(methoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octa-1,5-dien-4-ol
CID 51042523

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol?
The IUPAC name of (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol (CID 71661809) is (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol.
What is the SMILES notation for (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol?
The canonical SMILES for (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol is C=CCC[C@@H]1OC(C)(C)O[C@H]1CC[C@H](C)C[C@@H](OCOC)[C@@H](C)CO.
What is the InChIKey of (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol?
The InChIKey is HULCUZRLPZMNAZ-VPAKFMSCSA-N. The full InChI is InChI=1S/C20H38O5/c1-7-8-9-17-18(25-20(4,5)24-17)11-10-15(2)12-19(16(3)13-21)23-14-22-6/h7,15-19,21H,1,8-14H2,2-6H3/t15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol?
(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol has a molecular weight of 358.52 g/mol, XLogP of 3.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol is sourced from PubChem (CID 71661809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).