tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate

C29H61NO7Si2 — CID 135017743

IUPACtert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate
SMILESCC(C)[Si](OC[C@@H]1OC(O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H61NO7Si2/c1-17(2)38(18(3)4,19(5)6)34-16-23-26(37-39(20(7)8,21(9)10)22(11)12)25(31)24(27(32)35-23)30-28(33)36-29(13,14)15/h17-27,31-32H,16H2,1-15H3,(H,30,33)/t23-,24+,25-,26-,27?/m0/s1
InChIKeyYGBKSSJTEIROJJ-OPYWFVRGSA-N
MW591.98 g/mol
LogP6.71
Rot. Bonds12

About tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate (PubChem CID 135017743) has the molecular formula C29H61NO7Si2 and a molecular weight of 591.98 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate
PubChem CID135017743
Molecular FormulaC29H61NO7Si2
Molecular Weight591.98 g/mol
Exact Mass591.40
IUPAC Nametert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate
SMILESCC(C)[Si](OC[C@@H]1OC(O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H61NO7Si2/c1-17(2)38(18(3)4,19(5)6)34-16-23-26(37-39(20(7)8,21(9)10)22(11)12)25(31)24(27(32)35-23)30-28(33)36-29(13,14)15/h17-27,31-32H,16H2,1-15H3,(H,30,33)/t23-,24+,25-,26-,27?/m0/s1
InChIKeyYGBKSSJTEIROJJ-OPYWFVRGSA-N
XLogP6.71
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.98
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate (CID 135017743) is tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate is CC(C)[Si](OC[C@@H]1OC(O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate?
The InChIKey is YGBKSSJTEIROJJ-OPYWFVRGSA-N. The full InChI is InChI=1S/C29H61NO7Si2/c1-17(2)38(18(3)4,19(5)6)34-16-23-26(37-39(20(7)8,21(9)10)22(11)12)25(31)24(27(32)35-23)30-28(33)36-29(13,14)15/h17-27,31-32H,16H2,1-15H3,(H,30,33)/t23-,24+,25-,26-,27?/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate has a molecular weight of 591.98 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5R,6S)-2,4-dihydroxy-5-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]carbamate is sourced from PubChem (CID 135017743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).