[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate

C31H41ClO12 — CID 75053172

IUPAC[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate
SMILESC=C1C=CC(OC(=O)COC(=O)CC(C)C)C2(C)C(OC(C)=O)CCC3(CO3)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3
InChIKeyCFWWBCJAJBSZLG-UHFFFAOYSA-N
MW641.11 g/mol
LogP2.56
Rot. Bonds7

About [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate

[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate (PubChem CID 75053172) has the molecular formula C31H41ClO12 and a molecular weight of 641.11 g/mol. Its IUPAC name is [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate
PubChem CID75053172
Molecular FormulaC31H41ClO12
Molecular Weight641.11 g/mol
Exact Mass640.23
IUPAC Name[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate
SMILESC=C1C=CC(OC(=O)COC(=O)CC(C)C)C2(C)C(OC(C)=O)CCC3(CO3)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl
InChIInChI=1S/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3
InChIKeyCFWWBCJAJBSZLG-UHFFFAOYSA-N
XLogP2.56
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4R,7R,8S,10E,12S,13R,14S,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
CID 177463627
[2-[[(1S,2S,3R,4R,7R,8S,10E,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 162949380
[2-[[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] 3-methylbutanoate
CID 25111817
[2-[2,14-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxy-2-oxoethyl] 3-methylbutanoate
CID 163115147
[(1S,2S,3R,4R,7R,8S,10Z,12R,13R,14S,16R,17R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-16-yl] 3-methylbutanoate
CID 23426242
(2,10,12-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl) acetate
CID 163111439
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,18S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-10-en-14-yl] acetate
CID 11398611
[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-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] propanoate
CID 162663756
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
CID 23426928
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14S,15S,16R,17R)-2,14,15-triacetyloxy-8-chloro-3,16-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
CID 162925978
(2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-12-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl) butanoate
CID 163104038
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
CID 132503810

Frequently Asked Questions

What is the IUPAC name of [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate?
The IUPAC name of [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate (CID 75053172) is [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate.
What is the SMILES notation for [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate?
The canonical SMILES for [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate is C=C1C=CC(OC(=O)COC(=O)CC(C)C)C2(C)C(OC(C)=O)CCC3(CO3)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl.
What is the InChIKey of [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate?
The InChIKey is CFWWBCJAJBSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3.
What are the key properties of [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate?
[2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate has a molecular weight of 641.11 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl)oxy-2-oxoethyl] 3-methylbutanoate is sourced from PubChem (CID 75053172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).