methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate

C28H34O7 — CID 163088182

IUPACmethyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
SMILESCOC(=O)C1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C
InChIInChI=1S/C28H34O7/c1-24(2)18-13-16(22(30)32-6)27(5)17(25(18,3)10-8-19(24)29)7-11-26(4)20(15-9-12-33-14-15)34-23(31)21-28(26,27)35-21/h8-10,12,14,16-18,20-21H,7,11,13H2,1-6H3
InChIKeyITVNVSDNTMQIKZ-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.42
Rot. Bonds2

About methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate

methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate (PubChem CID 163088182) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate.

Molecular Properties

Compound Namemethyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
PubChem CID163088182
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Namemethyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
SMILESCOC(=O)C1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C
InChIInChI=1S/C28H34O7/c1-24(2)18-13-16(22(30)32-6)27(5)17(25(18,3)10-8-19(24)29)7-11-26(4)20(15-9-12-33-14-15)34-23(31)21-28(26,27)35-21/h8-10,12,14,16-18,20-21H,7,11,13H2,1-6H3
InChIKeyITVNVSDNTMQIKZ-UHFFFAOYSA-N
XLogP4.42
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate with MolForge

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Related Compounds

(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 44593527
(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 58488738
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-18-yl] acetate
CID 163189795
(1R,2S,8S,12R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 16757928
(1R,2R,4S,7S,8S,12S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 6708525
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162855006
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 132849450
methyl 3-[(1R,2S,3S,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate
CID 163016039

Frequently Asked Questions

What is the IUPAC name of methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate?
The IUPAC name of methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate (CID 163088182) is methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate.
What is the SMILES notation for methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate?
The canonical SMILES for methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate is COC(=O)C1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C.
What is the InChIKey of methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate?
The InChIKey is ITVNVSDNTMQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7/c1-24(2)18-13-16(22(30)32-6)27(5)17(25(18,3)10-8-19(24)29)7-11-26(4)20(15-9-12-33-14-15)34-23(31)21-28(26,27)35-21/h8-10,12,14,16-18,20-21H,7,11,13H2,1-6H3.
What are the key properties of methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate?
methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate has a molecular weight of 482.57 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate is sourced from PubChem (CID 163088182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).