[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate

C20H23NO7 — CID 135331323

IUPAC[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
SMILESC#CCCCOC(=O)OCc1cnc(C)c(O)c1COC(=O)OCCCC#C
InChIInChI=1S/C20H23NO7/c1-4-6-8-10-25-19(23)27-13-16-12-21-15(3)18(22)17(16)14-28-20(24)26-11-9-7-5-2/h1-2,12,22H,6-11,13-14H2,3H3
InChIKeyHNZYIFIPBLWVCN-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.23
Rot. Bonds10

About [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate

[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate (PubChem CID 135331323) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
PubChem CID135331323
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate
SMILESC#CCCCOC(=O)OCc1cnc(C)c(O)c1COC(=O)OCCCC#C
InChIInChI=1S/C20H23NO7/c1-4-6-8-10-25-19(23)27-13-16-12-21-15(3)18(22)17(16)14-28-20(24)26-11-9-7-5-2/h1-2,12,22H,6-11,13-14H2,3H3
InChIKeyHNZYIFIPBLWVCN-UHFFFAOYSA-N
XLogP3.23
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate?
The IUPAC name of [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate (CID 135331323) is [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate.
What is the SMILES notation for [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate?
The canonical SMILES for [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate is C#CCCCOC(=O)OCc1cnc(C)c(O)c1COC(=O)OCCCC#C.
What is the InChIKey of [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate?
The InChIKey is HNZYIFIPBLWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-4-6-8-10-25-19(23)27-13-16-12-21-15(3)18(22)17(16)14-28-20(24)26-11-9-7-5-2/h1-2,12,22H,6-11,13-14H2,3H3.
What are the key properties of [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate?
[3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate has a molecular weight of 389.40 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-5-(pent-4-ynoxycarbonyloxymethyl)-4-pyridinyl]methyl pent-4-ynyl carbonate is sourced from PubChem (CID 135331323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).