(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid

C15H24O5 — CID 138984766

IUPAC(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(C)OC(=O)[C@H]1C[C@@]2(C[C@@H]1C(=O)O)OCCC2(C)C
InChIInChI=1S/C15H24O5/c1-9(2)20-13(18)11-8-15(7-10(11)12(16)17)14(3,4)5-6-19-15/h9-11H,5-8H2,1-4H3,(H,16,17)/t10-,11-,15+/m0/s1
InChIKeyLBAIQNXLFYEOQX-ZIBATOQPSA-N
MW284.35 g/mol
LogP2.23
Rot. Bonds3

About (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid

(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 138984766) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
PubChem CID138984766
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(C)OC(=O)[C@H]1C[C@@]2(C[C@@H]1C(=O)O)OCCC2(C)C
InChIInChI=1S/C15H24O5/c1-9(2)20-13(18)11-8-15(7-10(11)12(16)17)14(3,4)5-6-19-15/h9-11H,5-8H2,1-4H3,(H,16,17)/t10-,11-,15+/m0/s1
InChIKeyLBAIQNXLFYEOQX-ZIBATOQPSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid with MolForge

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Related Compounds

(3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 11311642
(2-Oxo-5-pentyl-tetrahydro-furan-3-yl)-acetic acid
CID 3242755
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Pestalotiolactone D
CID 146683067
(3S,3aS,6R,6aR,9aR,9bR)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846364
(3S,3aR,6S,6aR,9aR,9bS)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846365
(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 122400506
ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 134844033
ethyl (1S,2S,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 134860270
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872457

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid (CID 138984766) is (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid is CC(C)OC(=O)[C@H]1C[C@@]2(C[C@@H]1C(=O)O)OCCC2(C)C.
What is the InChIKey of (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is LBAIQNXLFYEOQX-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(2)20-13(18)11-8-15(7-10(11)12(16)17)14(3,4)5-6-19-15/h9-11H,5-8H2,1-4H3,(H,16,17)/t10-,11-,15+/m0/s1.
What are the key properties of (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid?
(5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8S)-4,4-dimethyl-8-propan-2-yloxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 138984766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).