methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C16H20O5 — CID 10085713

IUPACmethyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESC#C[C@]1(O)CC(C(=O)OC)=C[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C16H20O5/c1-3-15(18)10-11(14(17)19-2)9-12-13(15)21-16(20-12)7-5-4-6-8-16/h1,9,12-13,18H,4-8,10H2,2H3/t12-,13-,15+/m1/s1
InChIKeyVYMBQGOVTTYTPK-NFAWXSAZSA-N
MW292.33 g/mol
LogP1.30
Rot. Bonds1

About methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 10085713) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID10085713
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESC#C[C@]1(O)CC(C(=O)OC)=C[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C16H20O5/c1-3-15(18)10-11(14(17)19-2)9-12-13(15)21-16(20-12)7-5-4-6-8-16/h1,9,12-13,18H,4-8,10H2,2H3/t12-,13-,15+/m1/s1
InChIKeyVYMBQGOVTTYTPK-NFAWXSAZSA-N
XLogP1.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 10085713) is methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is C#C[C@]1(O)CC(C(=O)OC)=C[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is VYMBQGOVTTYTPK-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-15(18)10-11(14(17)19-2)9-12-13(15)21-16(20-12)7-5-4-6-8-16/h1,9,12-13,18H,4-8,10H2,2H3/t12-,13-,15+/m1/s1.
What are the key properties of methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7R,7aR)-7-ethynyl-7-hydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 10085713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).