[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate

C12H20O7 — CID 58510403

IUPAC[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
SMILESCO[C@H]1OC[C@@H](O)[C@H]2OC(C)(C)OC2[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O7/c1-6(13)17-10-9-8(18-12(2,3)19-9)7(14)5-16-11(10)15-4/h7-11,14H,5H2,1-4H3/t7-,8-,9?,10+,11+/m1/s1
InChIKeyBJWWREIRSUJZCC-XPQSWSMUSA-N
MW276.29 g/mol
LogP-0.20
Rot. Bonds2

About [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate

[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate (PubChem CID 58510403) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
PubChem CID58510403
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
SMILESCO[C@H]1OC[C@@H](O)[C@H]2OC(C)(C)OC2[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O7/c1-6(13)17-10-9-8(18-12(2,3)19-9)7(14)5-16-11(10)15-4/h7-11,14H,5H2,1-4H3/t7-,8-,9?,10+,11+/m1/s1
InChIKeyBJWWREIRSUJZCC-XPQSWSMUSA-N
XLogP-0.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate?
The IUPAC name of [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate (CID 58510403) is [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate.
What is the SMILES notation for [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate?
The canonical SMILES for [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate is CO[C@H]1OC[C@@H](O)[C@H]2OC(C)(C)OC2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate?
The InChIKey is BJWWREIRSUJZCC-XPQSWSMUSA-N. The full InChI is InChI=1S/C12H20O7/c1-6(13)17-10-9-8(18-12(2,3)19-9)7(14)5-16-11(10)15-4/h7-11,14H,5H2,1-4H3/t7-,8-,9?,10+,11+/m1/s1.
What are the key properties of [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate?
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate has a molecular weight of 276.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate is sourced from PubChem (CID 58510403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).