methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

C31H40O11 — CID 163002256

IUPACmethyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILESC=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H](OC(C)=O)[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C
InChIInChI=1S/C31H40O11/c1-15-19-9-11-29(6)24(18-10-12-38-14-18)41-27(36)26(40-17(3)33)31(15,29)42-25-22(39-16(2)32)23(35)28(4,5)20(30(19,25)7)13-21(34)37-8/h10,12,14,19-20,22-26,35H,1,9,11,13H2,2-8H3/t19-,20-,22-,23+,24-,25-,26+,29-,30+,31+/m0/s1
InChIKeyTYKQMTGICYRWPZ-BBEWFJSPSA-N
MW588.65 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate (PubChem CID 163002256) has the molecular formula C31H40O11 and a molecular weight of 588.65 g/mol. Its IUPAC name is methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID163002256
Molecular FormulaC31H40O11
Molecular Weight588.65 g/mol
Exact Mass588.26
IUPAC Namemethyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILESC=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H](OC(C)=O)[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C
InChIInChI=1S/C31H40O11/c1-15-19-9-11-29(6)24(18-10-12-38-14-18)41-27(36)26(40-17(3)33)31(15,29)42-25-22(39-16(2)32)23(35)28(4,5)20(30(19,25)7)13-21(34)37-8/h10,12,14,19-20,22-26,35H,1,9,11,13H2,2-8H3/t19-,20-,22-,23+,24-,25-,26+,29-,30+,31+/m0/s1
InChIKeyTYKQMTGICYRWPZ-BBEWFJSPSA-N
XLogP3.44
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,2S,5R)-2-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-5-hydroxy-2,6,6-trimethylcyclohex-3-en-1-yl]acetate
CID 162962245
[(1S,3R,4S,5R,7R,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
CID 163027416
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 101473541
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16742797
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102079722
2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetic acid
CID 71436697
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337
methyl 2-[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13R,16S)-4,5,16-triacetyloxy-13-(furan-2-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162944969
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
methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 163069216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate (CID 163002256) is methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate is C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H](OC(C)=O)[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C.
What is the InChIKey of methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
The InChIKey is TYKQMTGICYRWPZ-BBEWFJSPSA-N. The full InChI is InChI=1S/C31H40O11/c1-15-19-9-11-29(6)24(18-10-12-38-14-18)41-27(36)26(40-17(3)33)31(15,29)42-25-22(39-16(2)32)23(35)28(4,5)20(30(19,25)7)13-21(34)37-8/h10,12,14,19-20,22-26,35H,1,9,11,13H2,2-8H3/t19-,20-,22-,23+,24-,25-,26+,29-,30+,31+/m0/s1.
What are the key properties of methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate?
methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate has a molecular weight of 588.65 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,4S,5S,7S,8S,9R,12S,13S,16S)-4,16-diacetyloxy-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate is sourced from PubChem (CID 163002256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).