(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

C26H33ClO11 — CID 75232133

IUPAC(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
SMILESC=C1C(Cl)C2OC(=O)C(C)C23OC1C(OC(C)=O)C(O)C1(C)C(OC(C)=O)CCC2(CO2)C1C3OC(C)=O
InChIInChI=1S/C26H33ClO11/c1-10-16(27)21-26(11(2)23(32)37-21)22(36-14(5)30)19-24(6,20(31)18(17(10)38-26)35-13(4)29)15(34-12(3)28)7-8-25(19)9-33-25/h11,15-22,31H,1,7-9H2,2-6H3
InChIKeyACHSPKSORUBMLQ-UHFFFAOYSA-N
MW556.99 g/mol
LogP1.20
Rot. Bonds3

About (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate

(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate (PubChem CID 75232133) has the molecular formula C26H33ClO11 and a molecular weight of 556.99 g/mol. Its IUPAC name is (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate.

Molecular Properties

Compound Name(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
PubChem CID75232133
Molecular FormulaC26H33ClO11
Molecular Weight556.99 g/mol
Exact Mass556.17
IUPAC Name(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
SMILESC=C1C(Cl)C2OC(=O)C(C)C23OC1C(OC(C)=O)C(O)C1(C)C(OC(C)=O)CCC2(CO2)C1C3OC(C)=O
InChIInChI=1S/C26H33ClO11/c1-10-16(27)21-26(11(2)23(32)37-21)22(36-14(5)30)19-24(6,20(31)18(17(10)38-26)35-13(4)29)15(34-12(3)28)7-8-25(19)9-33-25/h11,15-22,31H,1,7-9H2,2-6H3
InChIKeyACHSPKSORUBMLQ-UHFFFAOYSA-N
XLogP1.20
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.99
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,9-diacetyloxy-13-chloro-10-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
CID 163113537
(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,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
[(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
[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
(2,5,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate
CID 72955353
[(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,2R,3R,6R,7S,8R,9R,11S,13R,14S,17S)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-6-yl] acetate
CID 163028190
[(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
(2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate
CID 162962793
[(2R,5R,6S,9R,10S,11S,15S,16S,17S)-15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl] 2-hydroxyacetate
CID 171119881
[(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

Frequently Asked Questions

What is the IUPAC name of (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate?
The IUPAC name of (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate (CID 75232133) is (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate.
What is the SMILES notation for (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate?
The canonical SMILES for (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate is C=C1C(Cl)C2OC(=O)C(C)C23OC1C(OC(C)=O)C(O)C1(C)C(OC(C)=O)CCC2(CO2)C1C3OC(C)=O.
What is the InChIKey of (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate?
The InChIKey is ACHSPKSORUBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO11/c1-10-16(27)21-26(11(2)23(32)37-21)22(36-14(5)30)19-24(6,20(31)18(17(10)38-26)35-13(4)29)15(34-12(3)28)7-8-25(19)9-33-25/h11,15-22,31H,1,7-9H2,2-6H3.
What are the key properties of (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate?
(2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate has a molecular weight of 556.99 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl) acetate is sourced from PubChem (CID 75232133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).