[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate

C17H24O5 — CID 6444331

IUPAC[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate
SMILESC=C1C(=O)[C@H](OC(C)=O)/C=C(/C)[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1
InChIKeyGCJYDDQHDPNDBI-CNKLGXOISA-N
MW308.37 g/mol
LogP1.39
Rot. Bonds1

About [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate

[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate (PubChem CID 6444331) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate
PubChem CID6444331
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate
SMILESC=C1C(=O)[C@H](OC(C)=O)/C=C(/C)[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1
InChIKeyGCJYDDQHDPNDBI-CNKLGXOISA-N
XLogP1.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate?
The IUPAC name of [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate (CID 6444331) is [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate.
What is the SMILES notation for [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate?
The canonical SMILES for [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate is C=C1C(=O)[C@H](OC(C)=O)/C=C(/C)[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C.
What is the InChIKey of [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate?
The InChIKey is GCJYDDQHDPNDBI-CNKLGXOISA-N. The full InChI is InChI=1S/C17H24O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-14,16,19,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13-,14-,16+/m1/s1.
What are the key properties of [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate?
[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate is sourced from PubChem (CID 6444331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).