7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one

C26H16O3 — CID 118617499

IUPAC7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
SMILESCOc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C26H16O3/c1-28-15-10-11-19-22-13-12-21-18-8-3-2-6-16(18)17-7-4-5-9-20(17)24(21)25(22)26(27)29-23(19)14-15/h2-14H,1H3
InChIKeyBCJFRVKASCVEFE-UHFFFAOYSA-N
MW376.41 g/mol
LogP6.41
Rot. Bonds1

About 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one

7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one (PubChem CID 118617499) has the molecular formula C26H16O3 and a molecular weight of 376.41 g/mol. Its IUPAC name is 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one.

Molecular Properties

Compound Name7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
PubChem CID118617499
Molecular FormulaC26H16O3
Molecular Weight376.41 g/mol
Exact Mass376.11
IUPAC Name7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
SMILESCOc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C26H16O3/c1-28-15-10-11-19-22-13-12-21-18-8-3-2-6-16(18)17-7-4-5-9-20(17)24(21)25(22)26(27)29-23(19)14-15/h2-14H,1H3
InChIKeyBCJFRVKASCVEFE-UHFFFAOYSA-N
XLogP6.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one?
The IUPAC name of 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one (CID 118617499) is 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one.
What is the SMILES notation for 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one?
The canonical SMILES for 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one is COc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one?
The InChIKey is BCJFRVKASCVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O3/c1-28-15-10-11-19-22-13-12-21-18-8-3-2-6-16(18)17-7-4-5-9-20(17)24(21)25(22)26(27)29-23(19)14-15/h2-14H,1H3.
What are the key properties of 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one?
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one has a molecular weight of 376.41 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one is sourced from PubChem (CID 118617499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).