methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

C18H28O7 — CID 10893641

IUPACmethyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOCO[C@]12CC[C@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2C(=O)OC
InChIInChI=1S/C18H28O7/c1-16(2)23-9-11(25-16)13-14(15(20)22-5)18(24-10-21-4)7-6-17(13,3)12(19)8-18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1
InChIKeyOQTAXRPGCQERNC-UATPLJBMSA-N
MW356.42 g/mol
LogP1.68
Rot. Bonds5

About methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 10893641) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
PubChem CID10893641
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namemethyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOCO[C@]12CC[C@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2C(=O)OC
InChIInChI=1S/C18H28O7/c1-16(2)23-9-11(25-16)13-14(15(20)22-5)18(24-10-21-4)7-6-17(13,3)12(19)8-18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1
InChIKeyOQTAXRPGCQERNC-UATPLJBMSA-N
XLogP1.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (CID 10893641) is methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is COCO[C@]12CC[C@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2C(=O)OC.
What is the InChIKey of methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is OQTAXRPGCQERNC-UATPLJBMSA-N. The full InChI is InChI=1S/C18H28O7/c1-16(2)23-9-11(25-16)13-14(15(20)22-5)18(24-10-21-4)7-6-17(13,3)12(19)8-18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1.
What are the key properties of methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 10893641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).