[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate

C22H32O4 — CID 10067101

IUPAC[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]12
InChIInChI=1S/C22H32O4/c1-13(2)19-16-8-10-22(6)20(26-22)18(25-15(4)23)11-14(3)7-9-21(16,5)12-17(19)24/h7,16,18,20H,8-12H2,1-6H3/b14-7+/t16-,18-,20-,21-,22-/m0/s1
InChIKeyBBQSAOCTCFTPCK-KBJMDBGVSA-N
MW360.49 g/mol
LogP4.53
Rot. Bonds1

About [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate

[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate (PubChem CID 10067101) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate
PubChem CID10067101
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]12
InChIInChI=1S/C22H32O4/c1-13(2)19-16-8-10-22(6)20(26-22)18(25-15(4)23)11-14(3)7-9-21(16,5)12-17(19)24/h7,16,18,20H,8-12H2,1-6H3/b14-7+/t16-,18-,20-,21-,22-/m0/s1
InChIKeyBBQSAOCTCFTPCK-KBJMDBGVSA-N
XLogP4.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate?
The IUPAC name of [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate (CID 10067101) is [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate.
What is the SMILES notation for [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate?
The canonical SMILES for [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate is CC(=O)O[C@H]1C/C(C)=C/C[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]12.
What is the InChIKey of [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate?
The InChIKey is BBQSAOCTCFTPCK-KBJMDBGVSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)19-16-8-10-22(6)20(26-22)18(25-15(4)23)11-14(3)7-9-21(16,5)12-17(19)24/h7,16,18,20H,8-12H2,1-6H3/b14-7+/t16-,18-,20-,21-,22-/m0/s1.
What are the key properties of [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate?
[(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S,7S,9E,12S)-4,9,12-trimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-7-yl] acetate is sourced from PubChem (CID 10067101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).