(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one

C20H16O3 — CID 101478826

IUPAC(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
SMILESCC1/C=C\c2ccccc2COc2c1c1ccccc1oc2=O
InChIInChI=1S/C20H16O3/c1-13-10-11-14-6-2-3-7-15(14)12-22-19-18(13)16-8-4-5-9-17(16)23-20(19)21/h2-11,13H,12H2,1H3/b11-10-
InChIKeyDHFVMPMVAXLGRV-KHPPLWFESA-N
MW304.34 g/mol
LogP4.50
Rot. Bonds

About (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one

(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one (PubChem CID 101478826) has the molecular formula C20H16O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one.

Molecular Properties

Compound Name(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
PubChem CID101478826
Molecular FormulaC20H16O3
Molecular Weight304.34 g/mol
Exact Mass304.11
IUPAC Name(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
SMILESCC1/C=C\c2ccccc2COc2c1c1ccccc1oc2=O
InChIInChI=1S/C20H16O3/c1-13-10-11-14-6-2-3-7-15(14)12-22-19-18(13)16-8-4-5-9-17(16)23-20(19)21/h2-11,13H,12H2,1H3/b11-10-
InChIKeyDHFVMPMVAXLGRV-KHPPLWFESA-N
XLogP4.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one with MolForge

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Related Compounds

(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
CID 134830737
1H-2-benzoxepin-3-one
CID 102501510
2-(iodomethyl)-1-methyl-1,2-dihydrofuro[2,3-c]chromen-4-one
CID 101399806
1-methyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
CID 12051006
(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
CID 15417282
[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury
CID 10323153
4-cyclohexyl-3-methylchromen-2-one
CID 11195874
2H-pyrano[3,2-c]chromen-5-one
CID 14174753
3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one
CID 14092029
8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one
CID 23656866
3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one
CID 54732039
3,4-diethylchromen-2-one
CID 11680028

Frequently Asked Questions

What is the IUPAC name of (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The IUPAC name of (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one (CID 101478826) is (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one.
What is the SMILES notation for (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The canonical SMILES for (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one is CC1/C=C\c2ccccc2COc2c1c1ccccc1oc2=O.
What is the InChIKey of (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The InChIKey is DHFVMPMVAXLGRV-KHPPLWFESA-N. The full InChI is InChI=1S/C20H16O3/c1-13-10-11-14-6-2-3-7-15(14)12-22-19-18(13)16-8-4-5-9-17(16)23-20(19)21/h2-11,13H,12H2,1H3/b11-10-.
What are the key properties of (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
(10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one has a molecular weight of 304.34 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one is sourced from PubChem (CID 101478826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).