[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate

C28H32O10 — CID 11135190

IUPAC[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
SMILESC=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132
InChIInChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,21-24,33H,1,10-11H2,2-6H3/t15-,16-,17+,21+,22+,23-,24?,26-,27+,28+/m0/s1
InChIKeyQBKSPXLEBYOGMB-CLHFBQQZSA-N
MW528.55 g/mol
LogP1.90
Rot. Bonds3

About [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate

[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate (PubChem CID 11135190) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
PubChem CID11135190
Molecular FormulaC28H32O10
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Name[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
SMILESC=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132
InChIInChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,21-24,33H,1,10-11H2,2-6H3/t15-,16-,17+,21+,22+,23-,24?,26-,27+,28+/m0/s1
InChIKeyQBKSPXLEBYOGMB-CLHFBQQZSA-N
XLogP1.90
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate with MolForge

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Related Compounds

[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
CID 85301980
[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24763740
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
methyl 2-[(3R,4R)-4-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-[1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
CID 177401597
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 162983400
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4S)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
CID 162983399
[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 6326189
[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
CID 24770858
[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 163093585
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The IUPAC name of [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate (CID 11135190) is [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The canonical SMILES for [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate is C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132.
What is the InChIKey of [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
The InChIKey is QBKSPXLEBYOGMB-CLHFBQQZSA-N. The full InChI is InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,21-24,33H,1,10-11H2,2-6H3/t15-,16-,17+,21+,22+,23-,24?,26-,27+,28+/m0/s1.
What are the key properties of [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate?
[(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate has a molecular weight of 528.55 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate is sourced from PubChem (CID 11135190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).