[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate

C22H34O4 — CID 162945419

IUPAC[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)CCCC(C)=CCC[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1
InChIInChI=1S/C22H34O4/c1-15(2)18-11-14-21(5,25-17(4)23)12-7-9-16(3)10-8-13-22(6)20(26-22)19(18)24/h10,20H,7-9,11-14H2,1-6H3/t20-,21+,22-/m1/s1
InChIKeyQRIAHPSWAQTBHB-BHIFYINESA-N
MW362.51 g/mol
LogP5.06
Rot. Bonds1

About [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate

[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate (PubChem CID 162945419) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
PubChem CID162945419
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)CCCC(C)=CCC[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1
InChIInChI=1S/C22H34O4/c1-15(2)18-11-14-21(5,25-17(4)23)12-7-9-16(3)10-8-13-22(6)20(26-22)19(18)24/h10,20H,7-9,11-14H2,1-6H3/t20-,21+,22-/m1/s1
InChIKeyQRIAHPSWAQTBHB-BHIFYINESA-N
XLogP5.06
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.06
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 [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate?
The IUPAC name of [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate (CID 162945419) is [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate.
What is the SMILES notation for [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate?
The canonical SMILES for [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate is CC(=O)O[C@@]1(C)CCCC(C)=CCC[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1.
What is the InChIKey of [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate?
The InChIKey is QRIAHPSWAQTBHB-BHIFYINESA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)18-11-14-21(5,25-17(4)23)12-7-9-16(3)10-8-13-22(6)20(26-22)19(18)24/h10,20H,7-9,11-14H2,1-6H3/t20-,21+,22-/m1/s1.
What are the key properties of [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate?
[(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate is sourced from PubChem (CID 162945419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).