methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate

C31H40O12 — CID 163111502

IUPACmethyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](C)[C@]23O[C@@]4([C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@]4(O)O2)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C31H40O12/c1-15-19(12-21(34)37-7)27(4,5)25(39-16(2)32)23-26(40-17(3)33)30-20-13-22(35)41-24(18-8-11-38-14-18)28(20,6)9-10-29(30,36)42-31(15,23)43-30/h8,11,14-15,19-20,23-26,36H,9-10,12-13H2,1-7H3/t15-,19-,20-,23-,24+,25-,26+,28-,29+,30+,31-/m1/s1
InChIKeyNFVSJGMMXFNNGF-MOYWKFCKSA-N
MW604.65 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate

methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate (PubChem CID 163111502) has the molecular formula C31H40O12 and a molecular weight of 604.65 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
PubChem CID163111502
Molecular FormulaC31H40O12
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC Namemethyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](C)[C@]23O[C@@]4([C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@]4(O)O2)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C31H40O12/c1-15-19(12-21(34)37-7)27(4,5)25(39-16(2)32)23-26(40-17(3)33)30-20-13-22(35)41-24(18-8-11-38-14-18)28(20,6)9-10-29(30,36)42-31(15,23)43-30/h8,11,14-15,19-20,23-26,36H,9-10,12-13H2,1-7H3/t15-,19-,20-,23-,24+,25-,26+,28-,29+,30+,31-/m1/s1
InChIKeyNFVSJGMMXFNNGF-MOYWKFCKSA-N
XLogP3.20
TPSA157.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate with MolForge

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Related Compounds

methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 16681018
methyl 2-[(1S,2S,5S,6S,10R,11S,13R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]acetate
CID 163025598
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
[(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] 2-methylprop-2-enoate
CID 57333558
[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
CID 162954249
[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate
CID 163028606
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 162989171
methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
CID 78158068
methyl 2-[(1R,5R,6R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 133053842
methyl 2-[(5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23308296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate (CID 163111502) is methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate is COC(=O)C[C@@H]1[C@@H](C)[C@]23O[C@@]4([C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@]4(O)O2)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)C1(C)C.
What is the InChIKey of methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate?
The InChIKey is NFVSJGMMXFNNGF-MOYWKFCKSA-N. The full InChI is InChI=1S/C31H40O12/c1-15-19(12-21(34)37-7)27(4,5)25(39-16(2)32)23-26(40-17(3)33)30-20-13-22(35)41-24(18-8-11-38-14-18)28(20,6)9-10-29(30,36)42-31(15,23)43-30/h8,11,14-15,19-20,23-26,36H,9-10,12-13H2,1-7H3/t15-,19-,20-,23-,24+,25-,26+,28-,29+,30+,31-/m1/s1.
What are the key properties of methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate?
methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate has a molecular weight of 604.65 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate is sourced from PubChem (CID 163111502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).