[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate

C30H36O7 — CID 163066868

IUPAC[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2OCC3(C)C=CC(=O)C(C)(C23)C23OC2CC2(C)C(c4ccoc4)CC4OC42C13C
InChIInChI=1S/C30H36O7/c1-15(2)24(32)35-23-21-22-25(3,14-34-21)9-7-18(31)27(22,5)30-20(37-30)12-26(4)17(16-8-10-33-13-16)11-19-29(26,36-19)28(23,30)6/h7-10,13,15,17,19-23H,11-12,14H2,1-6H3
InChIKeyHBTNFPGRTANCNN-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.21
Rot. Bonds3

About [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate

[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate (PubChem CID 163066868) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
PubChem CID163066868
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2OCC3(C)C=CC(=O)C(C)(C23)C23OC2CC2(C)C(c4ccoc4)CC4OC42C13C
InChIInChI=1S/C30H36O7/c1-15(2)24(32)35-23-21-22-25(3,14-34-21)9-7-18(31)27(22,5)30-20(37-30)12-26(4)17(16-8-10-33-13-16)11-19-29(26,36-19)28(23,30)6/h7-10,13,15,17,19-23H,11-12,14H2,1-6H3
InChIKeyHBTNFPGRTANCNN-UHFFFAOYSA-N
XLogP4.21
TPSA90.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate with MolForge

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Related Compounds

(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
CID 132516272
[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 16757920
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279
[(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-17-methoxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 71297197
(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 163189206
[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 162844907
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 10032674
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 162844908
[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599

Frequently Asked Questions

What is the IUPAC name of [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate?
The IUPAC name of [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate (CID 163066868) is [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate.
What is the SMILES notation for [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate?
The canonical SMILES for [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate is CC(C)C(=O)OC1C2OCC3(C)C=CC(=O)C(C)(C23)C23OC2CC2(C)C(c4ccoc4)CC4OC42C13C.
What is the InChIKey of [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate?
The InChIKey is HBTNFPGRTANCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7/c1-15(2)24(32)35-23-21-22-25(3,14-34-21)9-7-18(31)27(22,5)30-20(37-30)12-26(4)17(16-8-10-33-13-16)11-19-29(26,36-19)28(23,30)6/h7-10,13,15,17,19-23H,11-12,14H2,1-6H3.
What are the key properties of [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate?
[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate has a molecular weight of 508.61 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate is sourced from PubChem (CID 163066868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).