methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate

C21H18O6 — CID 135433351

IUPACmethyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate
SMILESCOC(=O)CC1Cc2cc3cccc(=O)c3c3oc(/C=C(/C)O)cc(c23)O1
InChIInChI=1S/C21H18O6/c1-11(22)6-14-9-17-20-13(8-15(26-17)10-18(24)25-2)7-12-4-3-5-16(23)19(12)21(20)27-14/h3-7,9,15,22H,8,10H2,1-2H3/b11-6-
InChIKeyMCYNRYRDTKWZOE-WDZFZDKYSA-N
MW366.37 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate

methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate (PubChem CID 135433351) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate
PubChem CID135433351
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Namemethyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate
SMILESCOC(=O)CC1Cc2cc3cccc(=O)c3c3oc(/C=C(/C)O)cc(c23)O1
InChIInChI=1S/C21H18O6/c1-11(22)6-14-9-17-20-13(8-15(26-17)10-18(24)25-2)7-12-4-3-5-16(23)19(12)21(20)27-14/h3-7,9,15,22H,8,10H2,1-2H3/b11-6-
InChIKeyMCYNRYRDTKWZOE-WDZFZDKYSA-N
XLogP3.73
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate?
The IUPAC name of methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate (CID 135433351) is methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate.
What is the SMILES notation for methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate?
The canonical SMILES for methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate is COC(=O)CC1Cc2cc3cccc(=O)c3c3oc(/C=C(/C)O)cc(c23)O1.
What is the InChIKey of methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate?
The InChIKey is MCYNRYRDTKWZOE-WDZFZDKYSA-N. The full InChI is InChI=1S/C21H18O6/c1-11(22)6-14-9-17-20-13(8-15(26-17)10-18(24)25-2)7-12-4-3-5-16(23)19(12)21(20)27-14/h3-7,9,15,22H,8,10H2,1-2H3/b11-6-.
What are the key properties of methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate?
methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate has a molecular weight of 366.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[15-[(Z)-2-hydroxyprop-1-enyl]-3-oxo-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17),14-hexaen-11-yl]acetate is sourced from PubChem (CID 135433351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).