methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

C22H34O4 — CID 122179742

IUPACmethyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(COC)C3=O
InChIInChI=1S/C22H34O4/c1-14(2)17-8-11-22-12-15(16(13-25-4)20(22)24)6-7-18(22)21(17,3)10-9-19(23)26-5/h15-18H,1,6-13H2,2-5H3/t15-,16?,17+,18-,21+,22+/m0/s1
InChIKeyKXLYYNQSIKOOJB-WHRWCXQTSA-N
MW362.51 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (PubChem CID 122179742) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
PubChem CID122179742
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(COC)C3=O
InChIInChI=1S/C22H34O4/c1-14(2)17-8-11-22-12-15(16(13-25-4)20(22)24)6-7-18(22)21(17,3)10-9-19(23)26-5/h15-18H,1,6-13H2,2-5H3/t15-,16?,17+,18-,21+,22+/m0/s1
InChIKeyKXLYYNQSIKOOJB-WHRWCXQTSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate 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 methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The IUPAC name of methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (CID 122179742) is methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The canonical SMILES for methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(COC)C3=O.
What is the InChIKey of methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The InChIKey is KXLYYNQSIKOOJB-WHRWCXQTSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)17-8-11-22-12-15(16(13-25-4)20(22)24)6-7-18(22)21(17,3)10-9-19(23)26-5/h15-18H,1,6-13H2,2-5H3/t15-,16?,17+,18-,21+,22+/m0/s1.
What are the key properties of methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate has a molecular weight of 362.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is sourced from PubChem (CID 122179742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).