methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate

C31H36O11 — CID 163112241

IUPACmethyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2C(=O)C1(C)C1CCC3(C)C(=CC(=O)OC3c3ccoc3)C13OC23
InChIInChI=1S/C31H36O11/c1-14(32)39-21(27(36)37-7)22-28(3,4)25(40-15(2)33)20-23(35)30(22,6)17-8-10-29(5)18(31(17)26(20)42-31)12-19(34)41-24(29)16-9-11-38-13-16/h9,11-13,17,20-22,24-26H,8,10H2,1-7H3
InChIKeyPHSVQRWCWMTFOW-UHFFFAOYSA-N
MW584.62 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate

methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate (PubChem CID 163112241) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate
PubChem CID163112241
Molecular FormulaC31H36O11
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Namemethyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate
SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2C(=O)C1(C)C1CCC3(C)C(=CC(=O)OC3c3ccoc3)C13OC23
InChIInChI=1S/C31H36O11/c1-14(32)39-21(27(36)37-7)22-28(3,4)25(40-15(2)33)20-23(35)30(22,6)17-8-10-29(5)18(31(17)26(20)42-31)12-19(34)41-24(29)16-9-11-38-13-16/h9,11-13,17,20-22,24-26H,8,10H2,1-7H3
InChIKeyPHSVQRWCWMTFOW-UHFFFAOYSA-N
XLogP3.26
TPSA147.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate with MolForge

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Related Compounds

[(1S,2R,4S,5S,9R,10R,13R,14R,15R,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (E)-2-methylbut-2-enoate
CID 163190663
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
CID 14587339
[15-(1-acetyloxy-2-methoxy-2-oxoethyl)-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 14587336
[(1R,2R,4S,9R,10R,13R,14S,15S,17R)-15-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 102056053
methyl 2-[(1S,6R,7R,11S,15R,16R,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
CID 6708633
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(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
[(1S,4bS,5R,8R,10S,10aR,12aR)-1-(furan-3-yl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73354262
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] (Z)-2-methylbut-2-enoate
CID 163187349

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate?
The IUPAC name of methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate (CID 163112241) is methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate.
What is the SMILES notation for methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate?
The canonical SMILES for methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate is COC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2C(=O)C1(C)C1CCC3(C)C(=CC(=O)OC3c3ccoc3)C13OC23.
What is the InChIKey of methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate?
The InChIKey is PHSVQRWCWMTFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O11/c1-14(32)39-21(27(36)37-7)22-28(3,4)25(40-15(2)33)20-23(35)30(22,6)17-8-10-29(5)18(31(17)26(20)42-31)12-19(34)41-24(29)16-9-11-38-13-16/h9,11-13,17,20-22,24-26H,8,10H2,1-7H3.
What are the key properties of methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate?
methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate has a molecular weight of 584.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-2-[17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-yl]acetate is sourced from PubChem (CID 163112241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).