[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate

C22H34O4 — CID 162885450

IUPAC[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate
SMILESC=C(C)[C@H]1/C=C(/C(C)C)[C@@H](OC(C)=O)C[C@]2(C)O[C@H]2CC[C@@H](C)CC1=O
InChIInChI=1S/C22H34O4/c1-13(2)17-11-18(14(3)4)20(25-16(6)23)12-22(7)21(26-22)9-8-15(5)10-19(17)24/h11,14-15,17,20-21H,1,8-10,12H2,2-7H3/b18-11-/t15-,17-,20+,21+,22+/m1/s1
InChIKeyNNFPSPLFNGODDW-QGRTWXPFSA-N
MW362.51 g/mol
LogP4.63
Rot. Bonds3

About [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate

[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate (PubChem CID 162885450) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate
PubChem CID162885450
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate
SMILESC=C(C)[C@H]1/C=C(/C(C)C)[C@@H](OC(C)=O)C[C@]2(C)O[C@H]2CC[C@@H](C)CC1=O
InChIInChI=1S/C22H34O4/c1-13(2)17-11-18(14(3)4)20(25-16(6)23)12-22(7)21(26-22)9-8-15(5)10-19(17)24/h11,14-15,17,20-21H,1,8-10,12H2,2-7H3/b18-11-/t15-,17-,20+,21+,22+/m1/s1
InChIKeyNNFPSPLFNGODDW-QGRTWXPFSA-N
XLogP4.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate?
The IUPAC name of [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate (CID 162885450) is [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate.
What is the SMILES notation for [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate?
The canonical SMILES for [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate is C=C(C)[C@H]1/C=C(/C(C)C)[C@@H](OC(C)=O)C[C@]2(C)O[C@H]2CC[C@@H](C)CC1=O.
What is the InChIKey of [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate?
The InChIKey is NNFPSPLFNGODDW-QGRTWXPFSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)17-11-18(14(3)4)20(25-16(6)23)12-22(7)21(26-22)9-8-15(5)10-19(17)24/h11,14-15,17,20-21H,1,8-10,12H2,2-7H3/b18-11-/t15-,17-,20+,21+,22+/m1/s1.
What are the key properties of [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate?
[(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4Z,6R,9R,12S)-1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl] acetate is sourced from PubChem (CID 162885450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).