methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate

C14H22O5 — CID 10061674

IUPACmethyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H22O5/c1-16-11-4-5-13(9-12(15)17-2)10(11)3-6-14(13)18-7-8-19-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyXBXGESQBELGERP-NQBHXWOUSA-N
MW270.32 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate

methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate (PubChem CID 10061674) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
PubChem CID10061674
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC21OCCO1
InChIInChI=1S/C14H22O5/c1-16-11-4-5-13(9-12(15)17-2)10(11)3-6-14(13)18-7-8-19-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyXBXGESQBELGERP-NQBHXWOUSA-N
XLogP1.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate with MolForge

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Related Compounds

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CID 101453915
[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
CID 135010833
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methyl (S)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889794
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CID 164889823
methyl (R)-2-((3aS,5R,6R,6aR)-6-cyano-5,6-dimethylhexahydro-3aH-spiro[pentalene-1,2'-[1,3]dioxolan]-3a-yl)propanoate
CID 164889839
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CID 10040592
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Rjzvafmwwhxnjr-ywahftaisa-
CID 14378365
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate (CID 10061674) is methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate is COC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC21OCCO1.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate?
The InChIKey is XBXGESQBELGERP-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H22O5/c1-16-11-4-5-13(9-12(15)17-2)10(11)3-6-14(13)18-7-8-19-14/h10-11H,3-9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate has a molecular weight of 270.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate is sourced from PubChem (CID 10061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).