ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate

C15H20O4 — CID 10923410

IUPACethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate
SMILESCCOC(=O)C[C@]1(O)C=C[C@@H](O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H20O4/c1-2-19-12(17)8-15(18)6-5-11(16)13-9-3-4-10(7-9)14(13)15/h3-6,9-11,13-14,16,18H,2,7-8H2,1H3/t9-,10+,11+,13+,14+,15+/m0/s1
InChIKeyZKHMXDVEUVMRBP-MRIXOBAXSA-N
MW264.32 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate

ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate (PubChem CID 10923410) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate
PubChem CID10923410
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate
SMILESCCOC(=O)C[C@]1(O)C=C[C@@H](O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H20O4/c1-2-19-12(17)8-15(18)6-5-11(16)13-9-3-4-10(7-9)14(13)15/h3-6,9-11,13-14,16,18H,2,7-8H2,1H3/t9-,10+,11+,13+,14+,15+/m0/s1
InChIKeyZKHMXDVEUVMRBP-MRIXOBAXSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate (CID 10923410) is ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate is CCOC(=O)C[C@]1(O)C=C[C@@H](O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate?
The InChIKey is ZKHMXDVEUVMRBP-MRIXOBAXSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-19-12(17)8-15(18)6-5-11(16)13-9-3-4-10(7-9)14(13)15/h3-6,9-11,13-14,16,18H,2,7-8H2,1H3/t9-,10+,11+,13+,14+,15+/m0/s1.
What are the key properties of ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate?
ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate has a molecular weight of 264.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,3S,6R,7S,8R)-3,6-dihydroxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]acetate is sourced from PubChem (CID 10923410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).