[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate

C21H32O4 — CID 25209929

IUPAC[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O
InChIInChI=1S/C21H32O4/c1-13-7-10-19(23)14(2)6-9-18-17(13)12-21(18,5)20(24)11-8-15(3)25-16(4)22/h14-15,17-18H,1,6-12H2,2-5H3/t14-,15?,17-,18-,21-/m0/s1
InChIKeyYFANHSXVYPZBKH-KBUSCETASA-N
MW348.48 g/mol
LogP4.27
Rot. Bonds5

About [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate

[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate (PubChem CID 25209929) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
PubChem CID25209929
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O
InChIInChI=1S/C21H32O4/c1-13-7-10-19(23)14(2)6-9-18-17(13)12-21(18,5)20(24)11-8-15(3)25-16(4)22/h14-15,17-18H,1,6-12H2,2-5H3/t14-,15?,17-,18-,21-/m0/s1
InChIKeyYFANHSXVYPZBKH-KBUSCETASA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
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 [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate (CID 25209929) is [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate is C=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)OC(C)=O.
What is the InChIKey of [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate?
The InChIKey is YFANHSXVYPZBKH-KBUSCETASA-N. The full InChI is InChI=1S/C21H32O4/c1-13-7-10-19(23)14(2)6-9-18-17(13)12-21(18,5)20(24)11-8-15(3)25-16(4)22/h14-15,17-18H,1,6-12H2,2-5H3/t14-,15?,17-,18-,21-/m0/s1.
What are the key properties of [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate?
[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate has a molecular weight of 348.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 25209929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).