(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane

C30H42O12 — CID 134885112

IUPAC(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
SMILESC#C[C@@H]1C[C@@H](OCOC)[C@H](C#CC#C[C@H]2[C@@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]2COCOC)[C@@H](COCOC)O1
InChIInChI=1S/C30H42O12/c1-8-22-14-26(38-19-33-5)23(27(41-22)15-36-17-31-3)12-10-11-13-24-28(16-37-18-32-4)42-25(9-2)30(40-21-35-7)29(24)39-20-34-6/h1-2,22-30H,14-21H2,3-7H3/t22-,23+,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyHNRGZXSZIPFNQU-BXEGVLJCSA-N
MW594.65 g/mol
LogP0.63
Rot. Bonds17

About (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane

(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane (PubChem CID 134885112) has the molecular formula C30H42O12 and a molecular weight of 594.65 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
PubChem CID134885112
Molecular FormulaC30H42O12
Molecular Weight594.65 g/mol
Exact Mass594.27
IUPAC Name(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
SMILESC#C[C@@H]1C[C@@H](OCOC)[C@H](C#CC#C[C@H]2[C@@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]2COCOC)[C@@H](COCOC)O1
InChIInChI=1S/C30H42O12/c1-8-22-14-26(38-19-33-5)23(27(41-22)15-36-17-31-3)12-10-11-13-24-28(16-37-18-32-4)42-25(9-2)30(40-21-35-7)29(24)39-20-34-6/h1-2,22-30H,14-21H2,3-7H3/t22-,23+,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyHNRGZXSZIPFNQU-BXEGVLJCSA-N
XLogP0.63
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane with MolForge

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Related Compounds

2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
CID 11266964
(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane
CID 134878393
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 134974299
(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne
CID 134976948
(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
CID 134977091
(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne
CID 135083010
(2R,3R,4S,5R,6R)-2-(cyclohexylmethoxy)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409529
Obmcahwikustfn-qqxkllmisa-
CID 21591664
Klahuhynrkvucn-qqxkllmisa-
CID 21591667
2-Ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-6-methoxy-3,4-dimethyloxane
CID 20708700
(2R,3S,4R,5R)-2-ethyl-3-[(3R,4S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyl-6-propan-2-yloxyoxane
CID 57530975

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The IUPAC name of (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane (CID 134885112) is (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane is C#C[C@@H]1C[C@@H](OCOC)[C@H](C#CC#C[C@H]2[C@@H](OCOC)[C@@H](OCOC)[C@@H](C#C)O[C@@H]2COCOC)[C@@H](COCOC)O1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
The InChIKey is HNRGZXSZIPFNQU-BXEGVLJCSA-N. The full InChI is InChI=1S/C30H42O12/c1-8-22-14-26(38-19-33-5)23(27(41-22)15-36-17-31-3)12-10-11-13-24-28(16-37-18-32-4)42-25(9-2)30(40-21-35-7)29(24)39-20-34-6/h1-2,22-30H,14-21H2,3-7H3/t22-,23+,24-,25-,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane?
(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane has a molecular weight of 594.65 g/mol, XLogP of 0.63, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane is sourced from PubChem (CID 134885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).