(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol

C39H72O7Si — CID 134930972

IUPAC(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol
SMILESC=CCC[C@@]1(C)O[C@@](C)([C@@H]2CC[C@@H]([C@H]3CC[C@@H]([C@](C)(O)CC[C@H]4OC(C)(C)OC4(C)C)O3)O2)CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H72O7Si/c1-15-16-23-38(13)34(44-47(26(2)3,27(4)5)28(6)7)22-25-39(14,46-38)33-20-18-30(42-33)29-17-19-32(41-29)37(12,40)24-21-31-35(8,9)45-36(10,11)43-31/h15,26-34,40H,1,16-25H2,2-14H3/t29-,30+,31-,32+,33+,34+,37-,38-,39-/m1/s1
InChIKeyFJGJCJDJLLIYFQ-XPNJIRHPSA-N
MW681.08 g/mol
LogP9.40
Rot. Bonds14

About (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol

(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol (PubChem CID 134930972) has the molecular formula C39H72O7Si and a molecular weight of 681.08 g/mol. Its IUPAC name is (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol
PubChem CID134930972
Molecular FormulaC39H72O7Si
Molecular Weight681.08 g/mol
Exact Mass680.50
IUPAC Name(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol
SMILESC=CCC[C@@]1(C)O[C@@](C)([C@@H]2CC[C@@H]([C@H]3CC[C@@H]([C@](C)(O)CC[C@H]4OC(C)(C)OC4(C)C)O3)O2)CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H72O7Si/c1-15-16-23-38(13)34(44-47(26(2)3,27(4)5)28(6)7)22-25-39(14,46-38)33-20-18-30(42-33)29-17-19-32(41-29)37(12,40)24-21-31-35(8,9)45-36(10,11)43-31/h15,26-34,40H,1,16-25H2,2-14H3/t29-,30+,31-,32+,33+,34+,37-,38-,39-/m1/s1
InChIKeyFJGJCJDJLLIYFQ-XPNJIRHPSA-N
XLogP9.40
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(5R)-2,2,4,4-tetramethyl-5-[(3S)-3-methylpent-4-enyl]-1,3-dioxolane
CID 6941978
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829
tri(propan-2-yl)-[(3R)-2,2,6,6-tetramethyloxan-3-yl]oxysilane
CID 101396465
(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 10649798
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 163190238
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 162979587
(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
CID 162921461
tert-butyl-[3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propoxy]-dimethylsilane
CID 100923567
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 163014207
(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 11954720

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol?
The IUPAC name of (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol (CID 134930972) is (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol.
What is the SMILES notation for (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol?
The canonical SMILES for (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol is C=CCC[C@@]1(C)O[C@@](C)([C@@H]2CC[C@@H]([C@H]3CC[C@@H]([C@](C)(O)CC[C@H]4OC(C)(C)OC4(C)C)O3)O2)CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol?
The InChIKey is FJGJCJDJLLIYFQ-XPNJIRHPSA-N. The full InChI is InChI=1S/C39H72O7Si/c1-15-16-23-38(13)34(44-47(26(2)3,27(4)5)28(6)7)22-25-39(14,46-38)33-20-18-30(42-33)29-17-19-32(41-29)37(12,40)24-21-31-35(8,9)45-36(10,11)43-31/h15,26-34,40H,1,16-25H2,2-14H3/t29-,30+,31-,32+,33+,34+,37-,38-,39-/m1/s1.
What are the key properties of (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol?
(2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol has a molecular weight of 681.08 g/mol, XLogP of 9.40, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S,6R)-6-but-3-enyl-2,6-dimethyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]oxolan-2-yl]oxolan-2-yl]-4-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-ol is sourced from PubChem (CID 134930972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).