methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate

C27H32O8 — CID 162922534

IUPACmethyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(C)C=CC(=O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@]41C)[C@@H]23
InChIInChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19+,21-,22+,23-,25-,26-,27-/m1/s1
InChIKeyLUGYVZIXJLEPQF-VARPYRLLSA-N
MW484.55 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate

methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate (PubChem CID 162922534) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate
PubChem CID162922534
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Namemethyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(C)C=CC(=O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@]41C)[C@@H]23
InChIInChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19+,21-,22+,23-,25-,26-,27-/m1/s1
InChIKeyLUGYVZIXJLEPQF-VARPYRLLSA-N
XLogP2.26
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate with MolForge

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Related Compounds

[14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-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 162853682
methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 164574439
methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166874142
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 124629574
methyl 2-[(2S,4S,6R,15R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 24893358
methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 167166238
methyl 2-[(1R,2S,4R,6R,9R,10R,11R,12S,15R,18S)-6-(furan-3-yl)-12-hydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 10718624
ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
CID 162999221
methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)furan-3-yl]-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166567885
methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166048389
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,14R,15S,18R)-6-(furan-3-yl)-14-methoxy-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 102200378
methyl (1S,2S,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
CID 71750950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate (CID 162922534) is methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate is COC(=O)C[C@@H]1[C@@]2(C)C=CC(=O)[C@@]3(C)CO[C@@H]([C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@]41C)[C@@H]23.
What is the InChIKey of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate?
The InChIKey is LUGYVZIXJLEPQF-VARPYRLLSA-N. The full InChI is InChI=1S/C27H32O8/c1-12-13(14-9-19(30)35-24(14)31)8-15-20(12)27(4)16(10-18(29)32-5)25(2)7-6-17(28)26(3)11-33-21(22(25)26)23(27)34-15/h6-7,9,13,15-16,19,21-23,30H,8,10-11H2,1-5H3/t13-,15-,16-,19+,21-,22+,23-,25-,26-,27-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate?
methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate has a molecular weight of 484.55 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4R,6R,9R,10R,11R,15R,18S)-6-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-7,9,11,15-tetramethyl-14-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,12-dien-10-yl]acetate is sourced from PubChem (CID 162922534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).