[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate

C23H38O4 — CID 73352123

IUPAC[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1
InChIInChI=1S/C23H38O4/c1-16(2)19-10-12-22(5,25-7)15-20(26-18(4)24)14-17(3)8-9-21-23(6,27-21)13-11-19/h10,12,14,16,19-21H,8-9,11,13,15H2,1-7H3/b12-10+,17-14-/t19-,20+,21-,22-,23-/m0/s1
InChIKeyQZKGTJRIDWIYSB-LRIXUKQVSA-N
MW378.55 g/mol
LogP5.22
Rot. Bonds3

About [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate

[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate (PubChem CID 73352123) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate
PubChem CID73352123
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1
InChIInChI=1S/C23H38O4/c1-16(2)19-10-12-22(5,25-7)15-20(26-18(4)24)14-17(3)8-9-21-23(6,27-21)13-11-19/h10,12,14,16,19-21H,8-9,11,13,15H2,1-7H3/b12-10+,17-14-/t19-,20+,21-,22-,23-/m0/s1
InChIKeyQZKGTJRIDWIYSB-LRIXUKQVSA-N
XLogP5.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.22
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'}

Analyze [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate?
The IUPAC name of [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate (CID 73352123) is [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate.
What is the SMILES notation for [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate?
The canonical SMILES for [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate is CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate?
The InChIKey is QZKGTJRIDWIYSB-LRIXUKQVSA-N. The full InChI is InChI=1S/C23H38O4/c1-16(2)19-10-12-22(5,25-7)15-20(26-18(4)24)14-17(3)8-9-21-23(6,27-21)13-11-19/h10,12,14,16,19-21H,8-9,11,13,15H2,1-7H3/b12-10+,17-14-/t19-,20+,21-,22-,23-/m0/s1.
What are the key properties of [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate?
[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate has a molecular weight of 378.55 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate is sourced from PubChem (CID 73352123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).