(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile

C36H59NO7Si — CID 11308233

IUPAC(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile
SMILESCOCOCC1=C[C@H]([C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)[C@](C#N)(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C36H59NO7Si/c1-24(2)45(25(3)4,26(5)6)43-19-28(8)27(7)18-36(22-37)16-15-29(20-41-23-40-9)17-31(36)33(39)34-32(38)21-42-35(44-34)30-13-11-10-12-14-30/h10-14,17,24-28,31-35,38-39H,15-16,18-21,23H2,1-9H3/t27-,28-,31+,32+,33-,34+,35+,36-/m0/s1
InChIKeyCRRUJYWZAGXRAR-GPKURXNISA-N
MW645.95 g/mol
LogP7.14
Rot. Bonds16

About (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile

(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile (PubChem CID 11308233) has the molecular formula C36H59NO7Si and a molecular weight of 645.95 g/mol. Its IUPAC name is (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile
PubChem CID11308233
Molecular FormulaC36H59NO7Si
Molecular Weight645.95 g/mol
Exact Mass645.41
IUPAC Name(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile
SMILESCOCOCC1=C[C@H]([C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)[C@](C#N)(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C36H59NO7Si/c1-24(2)45(25(3)4,26(5)6)43-19-28(8)27(7)18-36(22-37)16-15-29(20-41-23-40-9)17-31(36)33(39)34-32(38)21-42-35(44-34)30-13-11-10-12-14-30/h10-14,17,24-28,31-35,38-39H,15-16,18-21,23H2,1-9H3/t27-,28-,31+,32+,33-,34+,35+,36-/m0/s1
InChIKeyCRRUJYWZAGXRAR-GPKURXNISA-N
XLogP7.14
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.95
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile with MolForge

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Related Compounds

[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
CID 102380496
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
(2R,4S,5R)-4-[(1R,2R)-2-azido-1-hydroxy-3-phenylmethoxypropyl]-2-phenyl-1,3-dioxan-5-ol
CID 11494738
(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
CID 10600695
(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 23254317
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate;methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 159075951
(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
CID 24850809
3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 160770521
(1R,2S)-3-[butyl-[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 90225375
(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 24755284

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile (CID 11308233) is (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile is COCOCC1=C[C@H]([C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)[C@](C#N)(C[C@H](C)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is CRRUJYWZAGXRAR-GPKURXNISA-N. The full InChI is InChI=1S/C36H59NO7Si/c1-24(2)45(25(3)4,26(5)6)43-19-28(8)27(7)18-36(22-37)16-15-29(20-41-23-40-9)17-31(36)33(39)34-32(38)21-42-35(44-34)30-13-11-10-12-14-30/h10-14,17,24-28,31-35,38-39H,15-16,18-21,23H2,1-9H3/t27-,28-,31+,32+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile?
(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 645.95 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(S)-hydroxy-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl]-4-(methoxymethoxymethyl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 11308233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).