ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H30O5 — CID 57413604

IUPACethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@]2(CO)CC[C@@H](O2)[C@@]1(CCC=C(C)C)COC
InChIInChI=1S/C18H30O5/c1-5-22-16(20)15-17(12-21-4,9-6-7-13(2)3)14-8-10-18(15,11-19)23-14/h7,14-15,19H,5-6,8-12H2,1-4H3/t14-,15-,17-,18-/m1/s1
InChIKeyXNLLYCXFXNDGRI-JOCBIADPSA-N
MW326.43 g/mol
LogP2.47
Rot. Bonds8

About ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 57413604) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID57413604
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nameethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@]2(CO)CC[C@@H](O2)[C@@]1(CCC=C(C)C)COC
InChIInChI=1S/C18H30O5/c1-5-22-16(20)15-17(12-21-4,9-6-7-13(2)3)14-8-10-18(15,11-19)23-14/h7,14-15,19H,5-6,8-12H2,1-4H3/t14-,15-,17-,18-/m1/s1
InChIKeyXNLLYCXFXNDGRI-JOCBIADPSA-N
XLogP2.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 57413604) is ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1[C@]2(CO)CC[C@@H](O2)[C@@]1(CCC=C(C)C)COC.
What is the InChIKey of ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XNLLYCXFXNDGRI-JOCBIADPSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-22-16(20)15-17(12-21-4,9-6-7-13(2)3)14-8-10-18(15,11-19)23-14/h7,14-15,19H,5-6,8-12H2,1-4H3/t14-,15-,17-,18-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 326.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-1-(hydroxymethyl)-3-(methoxymethyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 57413604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).