methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C9H14O5 — CID 135027779

IUPACmethyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OCO[C@H]2[C@@H](O)C1
InChIInChI=1S/C9H14O5/c1-12-9(11)5-2-6(10)8-7(3-5)13-4-14-8/h5-8,10H,2-4H2,1H3/t5-,6+,7?,8+/m1/s1
InChIKeyYFAUJCMRKIMMEJ-CLTDUVIFSA-N
MW202.21 g/mol
LogP-0.33
Rot. Bonds1

About methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 135027779) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID135027779
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@H]1CC2OCO[C@H]2[C@@H](O)C1
InChIInChI=1S/C9H14O5/c1-12-9(11)5-2-6(10)8-7(3-5)13-4-14-8/h5-8,10H,2-4H2,1H3/t5-,6+,7?,8+/m1/s1
InChIKeyYFAUJCMRKIMMEJ-CLTDUVIFSA-N
XLogP-0.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 135027779) is methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC(=O)[C@H]1CC2OCO[C@H]2[C@@H](O)C1.
What is the InChIKey of methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YFAUJCMRKIMMEJ-CLTDUVIFSA-N. The full InChI is InChI=1S/C9H14O5/c1-12-9(11)5-2-6(10)8-7(3-5)13-4-14-8/h5-8,10H,2-4H2,1H3/t5-,6+,7?,8+/m1/s1.
What are the key properties of methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 135027779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).