[(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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C29H28O7 — CID 129294574

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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)[C@H]12)OC3=O
InChIInChI=1S/C29H28O7/c1-15-9-23-13-21(29(32)34-23)14-25-26(17(3)28(31)36-25)24(10-15)35-27(30)16(2)18-5-6-20-12-22(33-4)8-7-19(20)11-18/h5-8,10-13,16,23-26H,3,9,14H2,1-2,4H3/b15-10-/t16-,23+,24+,25-,26-/m0/s1
InChIKeyWPAYOJJVMAJLDL-YDEBCHLLSA-N
MW488.54 g/mol
LogP4.55
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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[(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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 129294574) 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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID129294574
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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)[C@H]12)OC3=O
InChIInChI=1S/C29H28O7/c1-15-9-23-13-21(29(32)34-23)14-25-26(17(3)28(31)36-25)24(10-15)35-27(30)16(2)18-5-6-20-12-22(33-4)8-7-19(20)11-18/h5-8,10-13,16,23-26H,3,9,14H2,1-2,4H3/b15-10-/t16-,23+,24+,25-,26-/m0/s1
InChIKeyWPAYOJJVMAJLDL-YDEBCHLLSA-N
XLogP4.55
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 ≤ 54.55
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'}

Analyze [(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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate with MolForge

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Related Compounds

phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
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(3-oxo-1H-2-benzofuran-1-yl) 2-(6-methoxynaphthalen-2-yl)propanoate
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[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
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CID 67445718
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
(1R,2R,3S,5S)-4-benzoyl-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 22861818
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
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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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 129294574) 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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)[C@@H](C)c4ccc5cc(OC)ccc5c4)[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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is WPAYOJJVMAJLDL-YDEBCHLLSA-N. The full InChI is InChI=1S/C29H28O7/c1-15-9-23-13-21(29(32)34-23)14-25-26(17(3)28(31)36-25)24(10-15)35-27(30)16(2)18-5-6-20-12-22(33-4)8-7-19(20)11-18/h5-8,10-13,16,23-26H,3,9,14H2,1-2,4H3/b15-10-/t16-,23+,24+,25-,26-/m0/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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[(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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 488.54 g/mol, XLogP of 4.55, 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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 129294574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).