methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate

C16H24O5 — CID 102009736

IUPACmethyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)C2=CCCC3(OCCO3)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C16H24O5/c1-14-8-6-12(17)15(2,13(18)19-3)11(14)5-4-7-16(14)20-9-10-21-16/h5,12,17H,4,6-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyABFNSHTZFKFPQL-AEGPPILISA-N
MW296.36 g/mol
LogP1.79
Rot. Bonds1

About methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate

methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate (PubChem CID 102009736) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate
PubChem CID102009736
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)C2=CCCC3(OCCO3)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C16H24O5/c1-14-8-6-12(17)15(2,13(18)19-3)11(14)5-4-7-16(14)20-9-10-21-16/h5,12,17H,4,6-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyABFNSHTZFKFPQL-AEGPPILISA-N
XLogP1.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate with MolForge

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Related Compounds

(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 15624595
(1R,4bR,10aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-1-ol
CID 58802221
methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 90345884
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
CID 70907475
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
CID 134993944
(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 24858136
methyl (2R,4E)-4-(methoxymethylidene)-2-methyloxane-2-carboxylate
CID 124567331
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
CID 10567393
methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
CID 12036758

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate (CID 102009736) is methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate is COC(=O)[C@]1(C)C2=CCCC3(OCCO3)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate?
The InChIKey is ABFNSHTZFKFPQL-AEGPPILISA-N. The full InChI is InChI=1S/C16H24O5/c1-14-8-6-12(17)15(2,13(18)19-3)11(14)5-4-7-16(14)20-9-10-21-16/h5,12,17H,4,6-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate?
methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 102009736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).