methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

C21H32O5 — CID 101237002

IUPACmethyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@H]1C[C@@H]2C3=C(CC[C@@H]2O)[C@@H]2CCC[C@@H](C)[C@H]2[C@H](C(=O)OC)[C@@H]3O1
InChIInChI=1S/C21H32O5/c1-4-25-16-10-14-15(22)9-8-13-12-7-5-6-11(2)17(12)19(21(23)24-3)20(26-16)18(13)14/h11-12,14-17,19-20,22H,4-10H2,1-3H3/t11-,12+,14+,15+,16-,17-,19+,20-/m1/s1
InChIKeyQCRNUPHZGKOKCQ-RDTWSQMKSA-N
MW364.48 g/mol
LogP3.06
Rot. Bonds3

About methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (PubChem CID 101237002) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
PubChem CID101237002
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@H]1C[C@@H]2C3=C(CC[C@@H]2O)[C@@H]2CCC[C@@H](C)[C@H]2[C@H](C(=O)OC)[C@@H]3O1
InChIInChI=1S/C21H32O5/c1-4-25-16-10-14-15(22)9-8-13-12-7-5-6-11(2)17(12)19(21(23)24-3)20(26-16)18(13)14/h11-12,14-17,19-20,22H,4-10H2,1-3H3/t11-,12+,14+,15+,16-,17-,19+,20-/m1/s1
InChIKeyQCRNUPHZGKOKCQ-RDTWSQMKSA-N
XLogP3.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Goshonoside F3
CID 131752349
(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 11167789
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 13855765
4,8,11b-Trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 85422318
I(2)-D-Glucopyranose, 1-[(1S,4aS,5R,8aS)-5-[(3E)-5-(I(2)-D-glucopyranosyloxy)-3-methyl-3-penten-1-yl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate]
CID 75630070
7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 134864784
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 51352676
methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10042531
methyl (2S,7S,8R,9R,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10246302
2-[7-Acetyloxy-4b-methyl-10-(oxan-2-yloxy)-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl]propanoic acid
CID 57373535
trimethyl (1R,3R,5S,6S,7S,8R)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 101236998
methyl (2S,6R,7S,8R,9R,11R,13R,14R)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101236999

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The IUPAC name of methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (CID 101237002) is methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.
What is the SMILES notation for methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The canonical SMILES for methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is CCO[C@H]1C[C@@H]2C3=C(CC[C@@H]2O)[C@@H]2CCC[C@@H](C)[C@H]2[C@H](C(=O)OC)[C@@H]3O1.
What is the InChIKey of methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The InChIKey is QCRNUPHZGKOKCQ-RDTWSQMKSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-25-16-10-14-15(22)9-8-13-12-7-5-6-11(2)17(12)19(21(23)24-3)20(26-16)18(13)14/h11-12,14-17,19-20,22H,4-10H2,1-3H3/t11-,12+,14+,15+,16-,17-,19+,20-/m1/s1.
What are the key properties of methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R,7R,8S,9S,11R,13R,14S)-11-ethoxy-14-hydroxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is sourced from PubChem (CID 101237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).