methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate

C25H38O5 — CID 10916764

IUPACmethyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
SMILESC=C(C)[C@H]1C[C@@H]2OCC3=C(C(=O)OC)CC=C([C@@]32C)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C25H38O5/c1-8-28-22(29-9-2)12-13-24(5)18(16(3)4)14-21-25(6)19(15-30-21)17(23(26)27-7)10-11-20(24)25/h11,18,21-22H,3,8-10,12-15H2,1-2,4-7H3/t18-,21+,24-,25-/m1/s1
InChIKeyJXLZOKROHLLBMT-KWACHACRSA-N
MW418.57 g/mol
LogP4.97
Rot. Bonds9

About methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate

methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate (PubChem CID 10916764) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
PubChem CID10916764
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namemethyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
SMILESC=C(C)[C@H]1C[C@@H]2OCC3=C(C(=O)OC)CC=C([C@@]32C)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C25H38O5/c1-8-28-22(29-9-2)12-13-24(5)18(16(3)4)14-21-25(6)19(15-30-21)17(23(26)27-7)10-11-20(24)25/h11,18,21-22H,3,8-10,12-15H2,1-2,4-7H3/t18-,21+,24-,25-/m1/s1
InChIKeyJXLZOKROHLLBMT-KWACHACRSA-N
XLogP4.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate?
The IUPAC name of methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate (CID 10916764) is methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate.
What is the SMILES notation for methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate?
The canonical SMILES for methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate is C=C(C)[C@H]1C[C@@H]2OCC3=C(C(=O)OC)CC=C([C@@]32C)[C@]1(C)CCC(OCC)OCC.
What is the InChIKey of methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate?
The InChIKey is JXLZOKROHLLBMT-KWACHACRSA-N. The full InChI is InChI=1S/C25H38O5/c1-8-28-22(29-9-2)12-13-24(5)18(16(3)4)14-21-25(6)19(15-30-21)17(23(26)27-7)10-11-20(24)25/h11,18,21-22H,3,8-10,12-15H2,1-2,4-7H3/t18-,21+,24-,25-/m1/s1.
What are the key properties of methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate?
methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate is sourced from PubChem (CID 10916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).