2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one

C26H42O8Si — CID 10255785

IUPAC2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(C#CCO[C@H]2C=C[C@@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C)(OC)C1=O
InChIInChI=1S/C26H42O8Si/c1-17(2)35(18(3)4,19(5)6)33-16-21-20(12-13-22(28-7)34-21)32-15-11-14-26(31-10)24(27)23(29-8)25(26)30-9/h12-13,17-22H,15-16H2,1-10H3/t20-,21+,22-,26?/m0/s1
InChIKeyYRPMPJHBOTTWDI-MGLHCMEQSA-N
MW510.70 g/mol
LogP3.97
Rot. Bonds12

About 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one

2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one (PubChem CID 10255785) has the molecular formula C26H42O8Si and a molecular weight of 510.70 g/mol. Its IUPAC name is 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one
PubChem CID10255785
Molecular FormulaC26H42O8Si
Molecular Weight510.70 g/mol
Exact Mass510.26
IUPAC Name2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(C#CCO[C@H]2C=C[C@@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C)(OC)C1=O
InChIInChI=1S/C26H42O8Si/c1-17(2)35(18(3)4,19(5)6)33-16-21-20(12-13-22(28-7)34-21)32-15-11-14-26(31-10)24(27)23(29-8)25(26)30-9/h12-13,17-22H,15-16H2,1-10H3/t20-,21+,22-,26?/m0/s1
InChIKeyYRPMPJHBOTTWDI-MGLHCMEQSA-N
XLogP3.97
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one?
The IUPAC name of 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one (CID 10255785) is 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one?
The canonical SMILES for 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one is COC1=C(OC)C(C#CCO[C@H]2C=C[C@@H](OC)O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C)(OC)C1=O.
What is the InChIKey of 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one?
The InChIKey is YRPMPJHBOTTWDI-MGLHCMEQSA-N. The full InChI is InChI=1S/C26H42O8Si/c1-17(2)35(18(3)4,19(5)6)33-16-21-20(12-13-22(28-7)34-21)32-15-11-14-26(31-10)24(27)23(29-8)25(26)30-9/h12-13,17-22H,15-16H2,1-10H3/t20-,21+,22-,26?/m0/s1.
What are the key properties of 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one?
2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one has a molecular weight of 510.70 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10255785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).