(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

C40H82O9Si3 — CID 11262866

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H]1OC(C)(C)O[C@H]1[C@]1(OC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C40H82O9Si3/c1-23-31(48-51(19,20)37(7,8)9)30(41)25-33-35(46-39(13,14)44-33)40(43-16)28(3)34(49-52(21,22)38(10,11)12)27(2)32(45-40)24-29(26-42-15)47-50(17,18)36(4,5)6/h23,27-35,41H,1,24-26H2,2-22H3/t27-,28+,29+,30-,31-,32+,33-,34-,35+,40+/m0/s1
InChIKeyCQWXRZYCJIUMOB-FLOCCLGDSA-N
MW791.34 g/mol
LogP9.66
Rot. Bonds16

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (PubChem CID 11262866) has the molecular formula C40H82O9Si3 and a molecular weight of 791.34 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
PubChem CID11262866
Molecular FormulaC40H82O9Si3
Molecular Weight791.34 g/mol
Exact Mass790.53
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H]1OC(C)(C)O[C@H]1[C@]1(OC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C40H82O9Si3/c1-23-31(48-51(19,20)37(7,8)9)30(41)25-33-35(46-39(13,14)44-33)40(43-16)28(3)34(49-52(21,22)38(10,11)12)27(2)32(45-40)24-29(26-42-15)47-50(17,18)36(4,5)6/h23,27-35,41H,1,24-26H2,2-22H3/t27-,28+,29+,30-,31-,32+,33-,34-,35+,40+/m0/s1
InChIKeyCQWXRZYCJIUMOB-FLOCCLGDSA-N
XLogP9.66
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.34
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (CID 11262866) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H]1OC(C)(C)O[C@H]1[C@]1(OC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The InChIKey is CQWXRZYCJIUMOB-FLOCCLGDSA-N. The full InChI is InChI=1S/C40H82O9Si3/c1-23-31(48-51(19,20)37(7,8)9)30(41)25-33-35(46-39(13,14)44-33)40(43-16)28(3)34(49-52(21,22)38(10,11)12)27(2)32(45-40)24-29(26-42-15)47-50(17,18)36(4,5)6/h23,27-35,41H,1,24-26H2,2-22H3/t27-,28+,29+,30-,31-,32+,33-,34-,35+,40+/m0/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol has a molecular weight of 791.34 g/mol, XLogP of 9.66, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 11262866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).