[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate

C24H22O4 — CID 139444961

IUPAC[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cc#ccc4)C=C[C@@]31CCCC2
InChIInChI=1S/C24H22O4/c1-26-19-11-10-16-7-5-6-13-24-14-12-18(15-20(24)28-22(19)21(16)24)27-23(25)17-8-3-2-4-9-17/h3,8-12,14,18,20H,5-7,13,15H2,1H3/t18-,20?,24+/m0/s1
InChIKeyFUDVHYMZWMEFJW-MQPQSNSUSA-N
MW374.44 g/mol
LogP4.21
Rot. Bonds3

About [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate

[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate (PubChem CID 139444961) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate.

Molecular Properties

Compound Name[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate
PubChem CID139444961
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cc#ccc4)C=C[C@@]31CCCC2
InChIInChI=1S/C24H22O4/c1-26-19-11-10-16-7-5-6-13-24-14-12-18(15-20(24)28-22(19)21(16)24)27-23(25)17-8-3-2-4-9-17/h3,8-12,14,18,20H,5-7,13,15H2,1H3/t18-,20?,24+/m0/s1
InChIKeyFUDVHYMZWMEFJW-MQPQSNSUSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate?
The IUPAC name of [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate (CID 139444961) is [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate.
What is the SMILES notation for [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate?
The canonical SMILES for [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4cc#ccc4)C=C[C@@]31CCCC2.
What is the InChIKey of [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate?
The InChIKey is FUDVHYMZWMEFJW-MQPQSNSUSA-N. The full InChI is InChI=1S/C24H22O4/c1-26-19-11-10-16-7-5-6-13-24-14-12-18(15-20(24)28-22(19)21(16)24)27-23(25)17-8-3-2-4-9-17/h3,8-12,14,18,20H,5-7,13,15H2,1H3/t18-,20?,24+/m0/s1.
What are the key properties of [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate?
[(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14R)-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] cyclohexa-1,5-dien-3-yne-1-carboxylate is sourced from PubChem (CID 139444961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).