methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate

C22H26O7 — CID 74052259

IUPACmethyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
SMILESC=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C(OC)C1O
InChIInChI=1S/C22H26O7/c1-10(2)12-7-15-13(21(24)27-6)8-16(28-15)18(11(3)4)17-9-14(22(25)29-17)20(26-5)19(12)23/h8-9,12,17-20,23H,1,3,7H2,2,4-6H3
InChIKeyMFBOHXMPIBDLKA-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.70
Rot. Bonds4

About methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate

methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate (PubChem CID 74052259) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID74052259
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Namemethyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
SMILESC=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C(OC)C1O
InChIInChI=1S/C22H26O7/c1-10(2)12-7-15-13(21(24)27-6)8-16(28-15)18(11(3)4)17-9-14(22(25)29-17)20(26-5)19(12)23/h8-9,12,17-20,23H,1,3,7H2,2,4-6H3
InChIKeyMFBOHXMPIBDLKA-UHFFFAOYSA-N
XLogP2.70
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
CID 162994365
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
CID 10593413
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
CID 163002033
(2Z,5S,11R,12R)-12-methoxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135737641
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
CID 162988251
methyl 5-[(2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate
CID 10944569
methyl (1R,3S,7R,8S,13R,15S,16R)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
CID 54704072
methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
CID 122582517
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The IUPAC name of methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate (CID 74052259) is methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The canonical SMILES for methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate is C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C(OC)C1O.
What is the InChIKey of methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The InChIKey is MFBOHXMPIBDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-10(2)12-7-15-13(21(24)27-6)8-16(28-15)18(11(3)4)17-9-14(22(25)29-17)20(26-5)19(12)23/h8-9,12,17-20,23H,1,3,7H2,2,4-6H3.
What are the key properties of methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate has a molecular weight of 402.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate is sourced from PubChem (CID 74052259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).