methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

C21H30O4 — CID 173274487

IUPACmethyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCOC(=O)/C1=C/[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2CC[C@@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C21H30O4/c1-13(2)15-7-6-14(3)16-8-9-20(4)10-11-21(23,25-20)18(12-17(15)16)19(22)24-5/h6,10-13,15-17,23H,7-9H2,1-5H3/b18-12-/t15-,16+,17+,20+,21-/m1/s1
InChIKeyDBIDGMTVASJPLX-IKCNSWSFSA-N
MW346.47 g/mol
LogP3.77
Rot. Bonds2

About methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (PubChem CID 173274487) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
PubChem CID173274487
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
SMILESCOC(=O)/C1=C/[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2CC[C@@]2(C)C=C[C@@]1(O)O2
InChIInChI=1S/C21H30O4/c1-13(2)15-7-6-14(3)16-8-9-20(4)10-11-21(23,25-20)18(12-17(15)16)19(22)24-5/h6,10-13,15-17,23H,7-9H2,1-5H3/b18-12-/t15-,16+,17+,20+,21-/m1/s1
InChIKeyDBIDGMTVASJPLX-IKCNSWSFSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The IUPAC name of methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate (CID 173274487) is methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate.
What is the SMILES notation for methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The canonical SMILES for methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is COC(=O)/C1=C/[C@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2CC[C@@]2(C)C=C[C@@]1(O)O2.
What is the InChIKey of methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
The InChIKey is DBIDGMTVASJPLX-IKCNSWSFSA-N. The full InChI is InChI=1S/C21H30O4/c1-13(2)15-7-6-14(3)16-8-9-20(4)10-11-21(23,25-20)18(12-17(15)16)19(22)24-5/h6,10-13,15-17,23H,7-9H2,1-5H3/b18-12-/t15-,16+,17+,20+,21-/m1/s1.
What are the key properties of methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate?
methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate is sourced from PubChem (CID 173274487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).