[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

C30H42O11 — CID 101423025

IUPAC[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
SMILESCC(=O)OC1C2=C(C)CC[C@@H](C(OC(C)=O)[C@H]3[C@@](C)(C(OC(C)=O)CC(OC(C)=O)[C@@]34CO4)C1OC(C)=O)C2(C)C
InChIInChI=1S/C30H42O11/c1-14-10-11-20-24(39-17(4)33)26-29(9,21(37-15(2)31)12-22(38-16(3)32)30(26)13-36-30)27(41-19(6)35)25(40-18(5)34)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21?,22?,24?,25?,26-,27?,29+,30-/m0/s1
InChIKeyWNZADBUCPRQCCO-XEEQOOEBSA-N
MW578.66 g/mol
LogP3.21
Rot. Bonds5

About [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate (PubChem CID 101423025) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
PubChem CID101423025
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
SMILESCC(=O)OC1C2=C(C)CC[C@@H](C(OC(C)=O)[C@H]3[C@@](C)(C(OC(C)=O)CC(OC(C)=O)[C@@]34CO4)C1OC(C)=O)C2(C)C
InChIInChI=1S/C30H42O11/c1-14-10-11-20-24(39-17(4)33)26-29(9,21(37-15(2)31)12-22(38-16(3)32)30(26)13-36-30)27(41-19(6)35)25(40-18(5)34)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21?,22?,24?,25?,26-,27?,29+,30-/m0/s1
InChIKeyWNZADBUCPRQCCO-XEEQOOEBSA-N
XLogP3.21
TPSA144.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
CID 102533706
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321730
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321763
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5319668
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-[tert-butyl(dimethyl)silyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
CID 10995639
[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 15884916
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
[(1R,2S,3S,5S,8R,9S,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 162865456
[(1S,3R,4R,7R,8S,12S,13S,14R,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
CID 177386612
[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 5316329
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,12-pentaacetyloxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
CID 23250011
[(1R,2R,3S,4S,7R,8R,9R)-8,9-diacetyloxy-4-formyl-4-(hydroxymethyl)-7,11,14,14-tetramethyl-12-oxo-2-tricyclo[8.3.1.03,7]tetradec-10-enyl] acetate
CID 15403317

Frequently Asked Questions

What is the IUPAC name of [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The IUPAC name of [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate (CID 101423025) is [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate.
What is the SMILES notation for [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The canonical SMILES for [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate is CC(=O)OC1C2=C(C)CC[C@@H](C(OC(C)=O)[C@H]3[C@@](C)(C(OC(C)=O)CC(OC(C)=O)[C@@]34CO4)C1OC(C)=O)C2(C)C.
What is the InChIKey of [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The InChIKey is WNZADBUCPRQCCO-XEEQOOEBSA-N. The full InChI is InChI=1S/C30H42O11/c1-14-10-11-20-24(39-17(4)33)26-29(9,21(37-15(2)31)12-22(38-16(3)32)30(26)13-36-30)27(41-19(6)35)25(40-18(5)34)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21?,22?,24?,25?,26-,27?,29+,30-/m0/s1.
What are the key properties of [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate has a molecular weight of 578.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate is sourced from PubChem (CID 101423025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).