methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate

C21H32O2 — CID 44576135

IUPACmethyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
SMILESC=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)OC)[C@@]4(C)C3
InChIInChI=1S/C21H32O2/c1-13(2)14-6-9-21-11-16-15(20(16,4)12-21)10-17(21)19(14,3)8-7-18(22)23-5/h14-17H,1,6-12H2,2-5H3/t14-,15+,16+,17-,19+,20+,21-/m0/s1
InChIKeyMPBHKLGEOJDYPD-JORSEVEOSA-N
MW316.49 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate

methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate (PubChem CID 44576135) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
PubChem CID44576135
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
SMILESC=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)OC)[C@@]4(C)C3
InChIInChI=1S/C21H32O2/c1-13(2)14-6-9-21-11-16-15(20(16,4)12-21)10-17(21)19(14,3)8-7-18(22)23-5/h14-17H,1,6-12H2,2-5H3/t14-,15+,16+,17-,19+,20+,21-/m0/s1
InChIKeyMPBHKLGEOJDYPD-JORSEVEOSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The IUPAC name of methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate (CID 44576135) is methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The canonical SMILES for methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate is C=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)OC)[C@@]4(C)C3.
What is the InChIKey of methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The InChIKey is MPBHKLGEOJDYPD-JORSEVEOSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(2)14-6-9-21-11-16-15(20(16,4)12-21)10-17(21)19(14,3)8-7-18(22)23-5/h14-17H,1,6-12H2,2-5H3/t14-,15+,16+,17-,19+,20+,21-/m0/s1.
What are the key properties of methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate has a molecular weight of 316.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4S,5R,6R,8R,9R,10R)-5,9-dimethyl-4-prop-1-en-2-yl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate is sourced from PubChem (CID 44576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).