[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate

C22H32O8 — CID 11729561

IUPAC[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OC[C@H](O)[C@H]1OC(c2ccccc2)OC[C@H]1OCOC
InChIInChI=1S/C22H32O8/c1-3-4-6-11-17(23)12-20(25)27-13-18(24)21-19(29-15-26-2)14-28-22(30-21)16-9-7-5-8-10-16/h5,7-10,18-19,21-22,24H,3-4,6,11-15H2,1-2H3/t18-,19+,21+,22?/m0/s1
InChIKeyDUOOQANOVUDKBY-RERQMSIWSA-N
MW424.49 g/mol
LogP2.53
Rot. Bonds13

About [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate

[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate (PubChem CID 11729561) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate
PubChem CID11729561
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OC[C@H](O)[C@H]1OC(c2ccccc2)OC[C@H]1OCOC
InChIInChI=1S/C22H32O8/c1-3-4-6-11-17(23)12-20(25)27-13-18(24)21-19(29-15-26-2)14-28-22(30-21)16-9-7-5-8-10-16/h5,7-10,18-19,21-22,24H,3-4,6,11-15H2,1-2H3/t18-,19+,21+,22?/m0/s1
InChIKeyDUOOQANOVUDKBY-RERQMSIWSA-N
XLogP2.53
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate
CID 88904239
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
CID 89150717
1-(5-methoxy-2-phenyl-1,3-dioxan-4-yl)-2-(methylamino)ethane-1,2-diol
CID 155589485
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 146677340
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 153326726
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate (CID 11729561) is [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate is CCCCCC(=O)CC(=O)OC[C@H](O)[C@H]1OC(c2ccccc2)OC[C@H]1OCOC.
What is the InChIKey of [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate?
The InChIKey is DUOOQANOVUDKBY-RERQMSIWSA-N. The full InChI is InChI=1S/C22H32O8/c1-3-4-6-11-17(23)12-20(25)27-13-18(24)21-19(29-15-26-2)14-28-22(30-21)16-9-7-5-8-10-16/h5,7-10,18-19,21-22,24H,3-4,6,11-15H2,1-2H3/t18-,19+,21+,22?/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate?
[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate has a molecular weight of 424.49 g/mol, XLogP of 2.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate is sourced from PubChem (CID 11729561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).