[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate

C34H40O9 — CID 162917352

IUPAC[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(C)=O)C=C(C=C2C=C(C)C(CC(=O)OC)C(C)(C)OC2=O)C2=CCC(c3ccoc3)C21C
InChIInChI=1S/C34H40O9/c1-9-19(2)31(37)42-30-28(41-21(4)35)16-23(26-11-10-25(34(26,30)7)22-12-13-40-18-22)15-24-14-20(3)27(17-29(36)39-8)33(5,6)43-32(24)38/h9,11-16,18,25,27-28,30H,10,17H2,1-8H3
InChIKeyVXLKXBLTTPCBMV-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.84
Rot. Bonds7

About [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate

[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate (PubChem CID 162917352) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate
PubChem CID162917352
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(C)=O)C=C(C=C2C=C(C)C(CC(=O)OC)C(C)(C)OC2=O)C2=CCC(c3ccoc3)C21C
InChIInChI=1S/C34H40O9/c1-9-19(2)31(37)42-30-28(41-21(4)35)16-23(26-11-10-25(34(26,30)7)22-12-13-40-18-22)15-24-14-20(3)27(17-29(36)39-8)33(5,6)43-32(24)38/h9,11-16,18,25,27-28,30H,10,17H2,1-8H3
InChIKeyVXLKXBLTTPCBMV-UHFFFAOYSA-N
XLogP5.84
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate
CID 162864092
methyl 2-[(3R,4R,5S)-4-[(1S,5S,7S,7aS)-7-acetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
CID 163156291
methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate
CID 163195449
[(1S,2S,5R,6R,10S,13R,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
CID 162888475
[(1R,2R,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate
CID 162888478
[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] 2-methylbut-2-enoate
CID 74321970
[(1S,2R,3R,4S,5S,7S,8S,9R,10R,13S,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate
CID 163030831
[(1S,2S,3S,4R,5R,7R,8R,9S,10S,13R,15S)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
CID 163030830
[6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylbut-2-enoate
CID 75082594
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
CID 44613656
[(1R,6S,7S,10S,11S,12R,14R,15R,16S,18S)-14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] (Z)-2-methylbut-2-enoate
CID 162934963
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate (CID 162917352) is [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(C)=O)C=C(C=C2C=C(C)C(CC(=O)OC)C(C)(C)OC2=O)C2=CCC(c3ccoc3)C21C.
What is the InChIKey of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate?
The InChIKey is VXLKXBLTTPCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O9/c1-9-19(2)31(37)42-30-28(41-21(4)35)16-23(26-11-10-25(34(26,30)7)22-12-13-40-18-22)15-24-14-20(3)27(17-29(36)39-8)33(5,6)43-32(24)38/h9,11-16,18,25,27-28,30H,10,17H2,1-8H3.
What are the key properties of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate?
[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate has a molecular weight of 592.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydroinden-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162917352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).