methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate

C25H28O11 — CID 24853540

IUPACmethyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@H]3C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O)OC2=O
InChIInChI=1S/C25H28O11/c1-11-7-18(28)22-25(5,36-22)10-15-8-17(24(31)35-15)19(33-13(3)26)9-16(12(2)23(30)32-6)21(20(11)29)34-14(4)27/h7-8,15-16,19,21-22H,2,9-10H2,1,3-6H3/b11-7-/t15-,16+,19+,21+,22+,25-/m1/s1
InChIKeyRNDAYVNSDZTQEQ-RYZVPXPGSA-N
MW504.49 g/mol
LogP1.08
Rot. Bonds4

About methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate

methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate (PubChem CID 24853540) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate
PubChem CID24853540
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Namemethyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@H]3C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O)OC2=O
InChIInChI=1S/C25H28O11/c1-11-7-18(28)22-25(5,36-22)10-15-8-17(24(31)35-15)19(33-13(3)26)9-16(12(2)23(30)32-6)21(20(11)29)34-14(4)27/h7-8,15-16,19,21-22H,2,9-10H2,1,3-6H3/b11-7-/t15-,16+,19+,21+,22+,25-/m1/s1
InChIKeyRNDAYVNSDZTQEQ-RYZVPXPGSA-N
XLogP1.08
TPSA151.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate (CID 24853540) is methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@H]3C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O)OC2=O.
What is the InChIKey of methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate?
The InChIKey is RNDAYVNSDZTQEQ-RYZVPXPGSA-N. The full InChI is InChI=1S/C25H28O11/c1-11-7-18(28)22-25(5,36-22)10-15-8-17(24(31)35-15)19(33-13(3)26)9-16(12(2)23(30)32-6)21(20(11)29)34-14(4)27/h7-8,15-16,19,21-22H,2,9-10H2,1,3-6H3/b11-7-/t15-,16+,19+,21+,22+,25-/m1/s1.
What are the key properties of methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate?
methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5R,7Z,10S,11S,13S)-10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl]prop-2-enoate is sourced from PubChem (CID 24853540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).