(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol

C38H59NO5Si — CID 91368683

IUPAC(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol
SMILESCC=CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H59NO5Si/c1-8-10-11-12-13-14-15-22-28-41-36-34(39-33(30-23-18-16-19-24-30)31-25-20-17-21-26-31)37(42-27-9-2)44-32(35(36)40)29-43-45(6,7)38(3,4)5/h9,16-21,23-27,32,34-37,40H,8,10-15,22,28-29H2,1-7H3/t32-,34-,35-,36-,37+/m1/s1
InChIKeyBEYBMSIDJUEPDH-OETHFQCBSA-N
MW637.98 g/mol
LogP9.08
Rot. Bonds18

About (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol

(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol (PubChem CID 91368683) has the molecular formula C38H59NO5Si and a molecular weight of 637.98 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol
PubChem CID91368683
Molecular FormulaC38H59NO5Si
Molecular Weight637.98 g/mol
Exact Mass637.42
IUPAC Name(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol
SMILESCC=CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H59NO5Si/c1-8-10-11-12-13-14-15-22-28-41-36-34(39-33(30-23-18-16-19-24-30)31-25-20-17-21-26-31)37(42-27-9-2)44-32(35(36)40)29-43-45(6,7)38(3,4)5/h9,16-21,23-27,32,34-37,40H,8,10-15,22,28-29H2,1-7H3/t32-,34-,35-,36-,37+/m1/s1
InChIKeyBEYBMSIDJUEPDH-OETHFQCBSA-N
XLogP9.08
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.98
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900188
(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59881426
(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
CID 161287839
(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204
[(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-deuteriotetradecoxy)-4-dodecoxy-6-[(E)-prop-1-enoxy]oxan-3-yl] prop-2-enyl carbonate
CID 139996563
(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
CID 68953269
N-[[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-octoxyoxolan-2-yl]methoxy]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl]benzamide
CID 508220
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
(2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolane-3,4-diol
CID 54754367
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol (CID 91368683) is (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol is CC=CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol?
The InChIKey is BEYBMSIDJUEPDH-OETHFQCBSA-N. The full InChI is InChI=1S/C38H59NO5Si/c1-8-10-11-12-13-14-15-22-28-41-36-34(39-33(30-23-18-16-19-24-30)31-25-20-17-21-26-31)37(42-27-9-2)44-32(35(36)40)29-43-45(6,7)38(3,4)5/h9,16-21,23-27,32,34-37,40H,8,10-15,22,28-29H2,1-7H3/t32-,34-,35-,36-,37+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol?
(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol has a molecular weight of 637.98 g/mol, XLogP of 9.08, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol is sourced from PubChem (CID 91368683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).