16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one

C25H26O5 — CID 142889603

IUPAC16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one
SMILESCCCC#Cc1cc(C)cc2c1Oc1ccc3c(c1C(=O)OC2)OCC3CC(C)O
InChIInChI=1S/C25H26O5/c1-4-5-6-7-17-10-15(2)11-19-14-29-25(27)22-21(30-23(17)19)9-8-20-18(12-16(3)26)13-28-24(20)22/h8-11,16,18,26H,4-5,12-14H2,1-3H3
InChIKeyKCODHLUZSUEELM-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.86
Rot. Bonds3

About 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one

16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one (PubChem CID 142889603) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one.

Molecular Properties

Compound Name16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one
PubChem CID142889603
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one
SMILESCCCC#Cc1cc(C)cc2c1Oc1ccc3c(c1C(=O)OC2)OCC3CC(C)O
InChIInChI=1S/C25H26O5/c1-4-5-6-7-17-10-15(2)11-19-14-29-25(27)22-21(30-23(17)19)9-8-20-18(12-16(3)26)13-28-24(20)22/h8-11,16,18,26H,4-5,12-14H2,1-3H3
InChIKeyKCODHLUZSUEELM-UHFFFAOYSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one?
The IUPAC name of 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one (CID 142889603) is 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one.
What is the SMILES notation for 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one?
The canonical SMILES for 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one is CCCC#Cc1cc(C)cc2c1Oc1ccc3c(c1C(=O)OC2)OCC3CC(C)O.
What is the InChIKey of 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one?
The InChIKey is KCODHLUZSUEELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-4-5-6-7-17-10-15(2)11-19-14-29-25(27)22-21(30-23(17)19)9-8-20-18(12-16(3)26)13-28-24(20)22/h8-11,16,18,26H,4-5,12-14H2,1-3H3.
What are the key properties of 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one?
16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one has a molecular weight of 406.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-hydroxypropyl)-6-methyl-4-pent-1-ynyl-2,10,14-trioxatetracyclo[10.7.0.03,8.013,17]nonadeca-1(12),3(8),4,6,13(17),18-hexaen-11-one is sourced from PubChem (CID 142889603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).