methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate

C18H28O7 — CID 11602860

IUPACmethyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C(=O)C12CCCC2
InChIInChI=1S/C18H28O7/c1-16(22-4)17(2,23-5)25-13-12(24-16)10-11(15(20)21-3)18(14(13)19)8-6-7-9-18/h11-13H,6-10H2,1-5H3/t11-,12-,13+,16+,17+/m1/s1
InChIKeyRVTJQURYGHIJHU-YEJOONJESA-N
MW356.42 g/mol
LogP1.82
Rot. Bonds3

About methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate

methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate (PubChem CID 11602860) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate
PubChem CID11602860
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namemethyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C(=O)C12CCCC2
InChIInChI=1S/C18H28O7/c1-16(22-4)17(2,23-5)25-13-12(24-16)10-11(15(20)21-3)18(14(13)19)8-6-7-9-18/h11-13H,6-10H2,1-5H3/t11-,12-,13+,16+,17+/m1/s1
InChIKeyRVTJQURYGHIJHU-YEJOONJESA-N
XLogP1.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate (CID 11602860) is methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate is COC(=O)[C@H]1C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2C(=O)C12CCCC2.
What is the InChIKey of methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate?
The InChIKey is RVTJQURYGHIJHU-YEJOONJESA-N. The full InChI is InChI=1S/C18H28O7/c1-16(22-4)17(2,23-5)25-13-12(24-16)10-11(15(20)21-3)18(14(13)19)8-6-7-9-18/h11-13H,6-10H2,1-5H3/t11-,12-,13+,16+,17+/m1/s1.
What are the key properties of methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate?
methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate is sourced from PubChem (CID 11602860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).