(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one

C20H28O5 — CID 24814477

IUPAC(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(CCOC2=O)[C@@]1(O)CCOCc1ccccc1
InChIInChI=1S/C20H28O5/c1-18(2,22)16-8-9-19(10-13-25-17(19)21)20(16,23)11-12-24-14-15-6-4-3-5-7-15/h3-7,16,22-23H,8-14H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyOFIAKQAOEITECT-FFZOFVMBSA-N
MW348.44 g/mol
LogP2.44
Rot. Bonds6

About (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one

(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one (PubChem CID 24814477) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
PubChem CID24814477
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(CCOC2=O)[C@@]1(O)CCOCc1ccccc1
InChIInChI=1S/C20H28O5/c1-18(2,22)16-8-9-19(10-13-25-17(19)21)20(16,23)11-12-24-14-15-6-4-3-5-7-15/h3-7,16,22-23H,8-14H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyOFIAKQAOEITECT-FFZOFVMBSA-N
XLogP2.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155537138
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
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[(1S,2S,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] benzoate
CID 72705257
methyl 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]propanoate
CID 10061436
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CID 45268588
[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
CID 164611076
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164612805
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-10,11-diacetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164617847
[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 10054505
Gonioheptolide A
CID 9993900
Deconin A
CID 122178986

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one (CID 24814477) is (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one is CC(C)(O)[C@@H]1CC[C@@]2(CCOC2=O)[C@@]1(O)CCOCc1ccccc1.
What is the InChIKey of (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is OFIAKQAOEITECT-FFZOFVMBSA-N. The full InChI is InChI=1S/C20H28O5/c1-18(2,22)16-8-9-19(10-13-25-17(19)21)20(16,23)11-12-24-14-15-6-4-3-5-7-15/h3-7,16,22-23H,8-14H2,1-2H3/t16-,19-,20+/m0/s1.
What are the key properties of (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one?
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 24814477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).