(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate

C22H14O7 — CID 144582492

IUPAC(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
SMILESCOC(=O)Oc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OC(C)=O)ccc13
InChIInChI=1S/C22H14O7/c1-11(23)26-12-3-5-14-16-9-21-17(10-20(16)28-18(14)7-12)15-6-4-13(8-19(15)29-21)27-22(24)25-2/h3-10H,1-2H3
InChIKeyUTFPUHCSVYEMPP-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.56
Rot. Bonds2

About (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate

(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate (PubChem CID 144582492) has the molecular formula C22H14O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate.

Molecular Properties

Compound Name(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
PubChem CID144582492
Molecular FormulaC22H14O7
Molecular Weight390.35 g/mol
Exact Mass390.07
IUPAC Name(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate
SMILESCOC(=O)Oc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OC(C)=O)ccc13
InChIInChI=1S/C22H14O7/c1-11(23)26-12-3-5-14-16-9-21-17(10-20(16)28-18(14)7-12)15-6-4-13(8-19(15)29-21)27-22(24)25-2/h3-10H,1-2H3
InChIKeyUTFPUHCSVYEMPP-UHFFFAOYSA-N
XLogP5.56
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate with MolForge

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Related Compounds

[2-oxo-4,7-di(propan-2-yloxy)chromen-3-yl] acetate
CID 19929402
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
dibenzofuran;methyl phenyl carbonate
CID 158446922
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
(4-oxochromen-7-yl) acetate
CID 20979816
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
(3,4-dimethoxyphenyl) acetate
CID 593001

Frequently Asked Questions

What is the IUPAC name of (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate?
The IUPAC name of (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate (CID 144582492) is (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate.
What is the SMILES notation for (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate?
The canonical SMILES for (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate is COC(=O)Oc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OC(C)=O)ccc13.
What is the InChIKey of (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate?
The InChIKey is UTFPUHCSVYEMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O7/c1-11(23)26-12-3-5-14-16-9-21-17(10-20(16)28-18(14)7-12)15-6-4-13(8-19(15)29-21)27-22(24)25-2/h3-10H,1-2H3.
What are the key properties of (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate?
(17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate has a molecular weight of 390.35 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17-methoxycarbonyloxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl) acetate is sourced from PubChem (CID 144582492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).