3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid

C20H26O6 — CID 101080466

IUPAC3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)C(C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11?,12-,13-,15+,16-,19+,20-/m1/s1
InChIKeyFTTONYNWWHZYAP-RRPJTSHUSA-N
MW362.42 g/mol
LogP2.56
Rot. Bonds4

About 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid

3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid (PubChem CID 101080466) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
PubChem CID101080466
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)C(C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11?,12-,13-,15+,16-,19+,20-/m1/s1
InChIKeyFTTONYNWWHZYAP-RRPJTSHUSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid (CID 101080466) is 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid is C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)C(C)[C@H]1[C@@H]3C(=O)OC.
What is the InChIKey of 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The InChIKey is FTTONYNWWHZYAP-RRPJTSHUSA-N. The full InChI is InChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11?,12-,13-,15+,16-,19+,20-/m1/s1.
What are the key properties of 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid has a molecular weight of 362.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid is sourced from PubChem (CID 101080466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).