[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate

C29H28O7 — CID 129294626

IUPAC[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)C(C)(OC)c4ccc5ccccc5c4)[C@H]12)OC3=O
InChIInChI=1S/C29H28O7/c1-16-11-22-14-20(27(31)34-22)15-24-25(17(2)26(30)35-24)23(12-16)36-28(32)29(3,33-4)21-10-9-18-7-5-6-8-19(18)13-21/h5-10,12-14,22-25H,2,11,15H2,1,3-4H3/b16-12-/t22-,23-,24+,25+,29?/m1/s1
InChIKeyPBZZGZZXUWBIQJ-FEGWXOPISA-N
MW488.54 g/mol
LogP4.30
Rot. Bonds4

About [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate

[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate (PubChem CID 129294626) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Name[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate
PubChem CID129294626
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)C(C)(OC)c4ccc5ccccc5c4)[C@H]12)OC3=O
InChIInChI=1S/C29H28O7/c1-16-11-22-14-20(27(31)34-22)15-24-25(17(2)26(30)35-24)23(12-16)36-28(32)29(3,33-4)21-10-9-18-7-5-6-8-19(18)13-21/h5-10,12-14,22-25H,2,11,15H2,1,3-4H3/b16-12-/t22-,23-,24+,25+,29?/m1/s1
InChIKeyPBZZGZZXUWBIQJ-FEGWXOPISA-N
XLogP4.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate?
The IUPAC name of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate (CID 129294626) is [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate.
What is the SMILES notation for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate?
The canonical SMILES for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)C(C)(OC)c4ccc5ccccc5c4)[C@H]12)OC3=O.
What is the InChIKey of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate?
The InChIKey is PBZZGZZXUWBIQJ-FEGWXOPISA-N. The full InChI is InChI=1S/C29H28O7/c1-16-11-22-14-20(27(31)34-22)15-24-25(17(2)26(30)35-24)23(12-16)36-28(32)29(3,33-4)21-10-9-18-7-5-6-8-19(18)13-21/h5-10,12-14,22-25H,2,11,15H2,1,3-4H3/b16-12-/t22-,23-,24+,25+,29?/m1/s1.
What are the key properties of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate?
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate has a molecular weight of 488.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-methoxy-2-naphthalen-2-ylpropanoate is sourced from PubChem (CID 129294626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).