methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate

C14H24O7 — CID 134974627

IUPACmethyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)[C@H]1C(OC)(OC)[C@H](O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C14H24O7/c1-12(2)20-8-13(21-12)7-6-9(15)14(18-4,19-5)10(13)11(16)17-3/h9-10,15H,6-8H2,1-5H3/t9-,10-,13-/m1/s1
InChIKeyXEGBUASXCZLGSM-GIPNMCIBSA-N
MW304.34 g/mol
LogP0.44
Rot. Bonds3

About methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate

methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate (PubChem CID 134974627) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate
PubChem CID134974627
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Namemethyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)[C@H]1C(OC)(OC)[C@H](O)CC[C@@]12COC(C)(C)O2
InChIInChI=1S/C14H24O7/c1-12(2)20-8-13(21-12)7-6-9(15)14(18-4,19-5)10(13)11(16)17-3/h9-10,15H,6-8H2,1-5H3/t9-,10-,13-/m1/s1
InChIKeyXEGBUASXCZLGSM-GIPNMCIBSA-N
XLogP0.44
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate with MolForge

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Related Compounds

(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 10910889
(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
(3aR,6R,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 162983041
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
ethyl (7R,8S)-8-hydroxy-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 11458870
ethyl (6S,7S,8R)-7,8-dihydroxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 11299578
(5S,6R,7R)-6,7-dihydroxy-6-methyl-1-oxaspiro[4.5]decan-2-one
CID 71665815
methyl (1S,2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 101854958
(5R,6R,8R)-8-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-7-one
CID 101854965
methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134856188
methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134974405

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate (CID 134974627) is methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate is COC(=O)[C@H]1C(OC)(OC)[C@H](O)CC[C@@]12COC(C)(C)O2.
What is the InChIKey of methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is XEGBUASXCZLGSM-GIPNMCIBSA-N. The full InChI is InChI=1S/C14H24O7/c1-12(2)20-8-13(21-12)7-6-9(15)14(18-4,19-5)10(13)11(16)17-3/h9-10,15H,6-8H2,1-5H3/t9-,10-,13-/m1/s1.
What are the key properties of methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate?
methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,8R)-8-hydroxy-7,7-dimethoxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 134974627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).