[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate

C31H38O9 — CID 75107162

IUPAC[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
SMILESCC=C(C)C(=O)C1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(OC(=O)CC)C(C)C1C
InChIInChI=1S/C31H38O9/c1-10-15(3)26(33)23-16(4)17(5)27(40-22(32)11-2)19-13-21-29(39-14-38-21)31(37-9)25(19)24-18(23)12-20(34-6)28(35-7)30(24)36-8/h10,12-13,16-17,23,27H,11,14H2,1-9H3
InChIKeyIUKCHGGUYYPBRQ-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.02
Rot. Bonds8

About [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate

[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate (PubChem CID 75107162) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate.

Molecular Properties

Compound Name[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
PubChem CID75107162
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate
SMILESCC=C(C)C(=O)C1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(OC(=O)CC)C(C)C1C
InChIInChI=1S/C31H38O9/c1-10-15(3)26(33)23-16(4)17(5)27(40-22(32)11-2)19-13-21-29(39-14-38-21)31(37-9)25(19)24-18(23)12-20(34-6)28(35-7)30(24)36-8/h10,12-13,16-17,23,27H,11,14H2,1-9H3
InChIKeyIUKCHGGUYYPBRQ-UHFFFAOYSA-N
XLogP6.02
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate with MolForge

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Related Compounds

[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
CID 74941626
[(8S,9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 162878860
[(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
CID 53355339
[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5-trimethoxy-19-(methoxymethoxy)-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 154723657
[(8R,9R,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 102189868
[(9R,10R,11R)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate
CID 170924365
(8-benzoyl-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate
CID 56664002
(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
(11-acetyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) 2-methylbut-2-enoate
CID 162919694
[(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
CID 162843597
[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(3-phenylprop-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162843596

Frequently Asked Questions

What is the IUPAC name of [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate?
The IUPAC name of [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate (CID 75107162) is [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate.
What is the SMILES notation for [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate?
The canonical SMILES for [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate is CC=C(C)C(=O)C1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C(OC(=O)CC)C(C)C1C.
What is the InChIKey of [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate?
The InChIKey is IUKCHGGUYYPBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O9/c1-10-15(3)26(33)23-16(4)17(5)27(40-22(32)11-2)19-13-21-29(39-14-38-21)31(37-9)25(19)24-18(23)12-20(34-6)28(35-7)30(24)36-8/h10,12-13,16-17,23,27H,11,14H2,1-9H3.
What are the key properties of [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate?
[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate has a molecular weight of 554.64 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] propanoate is sourced from PubChem (CID 75107162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).