(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate

C18H10O10 — CID 15006880

IUPAC(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate
SMILESCC(=O)Oc1c(O)cc2c(=O)oc3c(OC(C)=O)c(O)cc4c(=O)oc1c2c34
InChIInChI=1S/C18H10O10/c1-5(19)25-13-9(21)3-7-11-12-8(17(23)27-15(11)13)4-10(22)14(26-6(2)20)16(12)28-18(7)24/h3-4,21-22H,1-2H3
InChIKeyONFFBSKUEYAWDN-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.75
Rot. Bonds2

About (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate

(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate (PubChem CID 15006880) has the molecular formula C18H10O10 and a molecular weight of 386.27 g/mol. Its IUPAC name is (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate.

Molecular Properties

Compound Name(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate
PubChem CID15006880
Molecular FormulaC18H10O10
Molecular Weight386.27 g/mol
Exact Mass386.03
IUPAC Name(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate
SMILESCC(=O)Oc1c(O)cc2c(=O)oc3c(OC(C)=O)c(O)cc4c(=O)oc1c2c34
InChIInChI=1S/C18H10O10/c1-5(19)25-13-9(21)3-7-11-12-8(17(23)27-15(11)13)4-10(22)14(26-6(2)20)16(12)28-18(7)24/h3-4,21-22H,1-2H3
InChIKeyONFFBSKUEYAWDN-UHFFFAOYSA-N
XLogP1.75
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate with MolForge

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Related Compounds

methanol;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 175293628
copper;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 67661716
(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123662042
5,13-dihydroxy-6,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
CID 163073000
[(2R,3R,4S,5R,6S)-6-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162977609
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858
13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
CID 162928930
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162932927
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 163032229
6,14-dihydroxy-7-methoxy-13-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 22524197
(2,6-dihydroxyphenyl) acetate
CID 19910305

Frequently Asked Questions

What is the IUPAC name of (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate?
The IUPAC name of (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate (CID 15006880) is (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate.
What is the SMILES notation for (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate?
The canonical SMILES for (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate is CC(=O)Oc1c(O)cc2c(=O)oc3c(OC(C)=O)c(O)cc4c(=O)oc1c2c34.
What is the InChIKey of (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate?
The InChIKey is ONFFBSKUEYAWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O10/c1-5(19)25-13-9(21)3-7-11-12-8(17(23)27-15(11)13)4-10(22)14(26-6(2)20)16(12)28-18(7)24/h3-4,21-22H,1-2H3.
What are the key properties of (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate?
(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate has a molecular weight of 386.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate is sourced from PubChem (CID 15006880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).