[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate

C22H32O4 — CID 10338589

IUPAC[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C22H32O4/c1-14(2)20-17-9-11-22(5)19(26-22)7-6-16(13-25-15(3)23)8-10-21(17,4)12-18(20)24/h8,17,19H,6-7,9-13H2,1-5H3/b16-8-/t17-,19-,21-,22-/m0/s1
InChIKeyZOSAKIHZJAHFSI-YVHXJDQRSA-N
MW360.49 g/mol
LogP4.53
Rot. Bonds2

About [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate

[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate (PubChem CID 10338589) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate
PubChem CID10338589
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C22H32O4/c1-14(2)20-17-9-11-22(5)19(26-22)7-6-16(13-25-15(3)23)8-10-21(17,4)12-18(20)24/h8,17,19H,6-7,9-13H2,1-5H3/b16-8-/t17-,19-,21-,22-/m0/s1
InChIKeyZOSAKIHZJAHFSI-YVHXJDQRSA-N
XLogP4.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate?
The IUPAC name of [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate (CID 10338589) is [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate?
The canonical SMILES for [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate is CC(=O)OC/C1=C\C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate?
The InChIKey is ZOSAKIHZJAHFSI-YVHXJDQRSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)20-17-9-11-22(5)19(26-22)7-6-16(13-25-15(3)23)8-10-21(17,4)12-18(20)24/h8,17,19H,6-7,9-13H2,1-5H3/b16-8-/t17-,19-,21-,22-/m0/s1.
What are the key properties of [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate?
[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate is sourced from PubChem (CID 10338589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).