methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate

C21H24O7 — CID 135022747

IUPACmethyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
SMILESC=C(C)[C@H]1CC(O)=C(C(=O)OC)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C21H24O7/c1-8(2)9-6-12(22)16(20(25)27-4)15-10(9)5-11-14-13(28-19(11)24)7-21(3,26)17(14)18(15)23/h5,9-10,13-15,17,22,26H,1,6-7H2,2-4H3/t9-,10-,13+,14+,15-,17-,21-/m1/s1
InChIKeyNSVSSGLMENBGNB-JQOWMITHSA-N
MW388.42 g/mol
LogP1.62
Rot. Bonds2

About methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate

methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate (PubChem CID 135022747) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
PubChem CID135022747
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Namemethyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate
SMILESC=C(C)[C@H]1CC(O)=C(C(=O)OC)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C21H24O7/c1-8(2)9-6-12(22)16(20(25)27-4)15-10(9)5-11-14-13(28-19(11)24)7-21(3,26)17(14)18(15)23/h5,9-10,13-15,17,22,26H,1,6-7H2,2-4H3/t9-,10-,13+,14+,15-,17-,21-/m1/s1
InChIKeyNSVSSGLMENBGNB-JQOWMITHSA-N
XLogP1.62
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The IUPAC name of methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate (CID 135022747) is methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The canonical SMILES for methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate is C=C(C)[C@H]1CC(O)=C(C(=O)OC)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O.
What is the InChIKey of methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
The InChIKey is NSVSSGLMENBGNB-JQOWMITHSA-N. The full InChI is InChI=1S/C21H24O7/c1-8(2)9-6-12(22)16(20(25)27-4)15-10(9)5-11-14-13(28-19(11)24)7-21(3,26)17(14)18(15)23/h5,9-10,13-15,17,22,26H,1,6-7H2,2-4H3/t9-,10-,13+,14+,15-,17-,21-/m1/s1.
What are the key properties of methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate?
methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,7S,8R,13S,15R,16S)-5,15-dihydroxy-15-methyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadeca-4,9-diene-4-carboxylate is sourced from PubChem (CID 135022747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).