(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one

C19H32O7 — CID 10643024

IUPAC(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one
SMILESCCOC(C)O[C@@H]([C@@H]1OC(=O)[C@H](C)[C@@H]1OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H32O7/c1-5-22-13(3)24-16(17-15(21-4)12(2)18(20)25-17)14-11-23-19(26-14)9-7-6-8-10-19/h12-17H,5-11H2,1-4H3/t12-,13?,14-,15+,16-,17-/m1/s1
InChIKeyQWRMIJZGVYVPOF-FUIIOZAVSA-N
MW372.46 g/mol
LogP2.41
Rot. Bonds7

About (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one

(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one (PubChem CID 10643024) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one
PubChem CID10643024
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one
SMILESCCOC(C)O[C@@H]([C@@H]1OC(=O)[C@H](C)[C@@H]1OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H32O7/c1-5-22-13(3)24-16(17-15(21-4)12(2)18(20)25-17)14-11-23-19(26-14)9-7-6-8-10-19/h12-17H,5-11H2,1-4H3/t12-,13?,14-,15+,16-,17-/m1/s1
InChIKeyQWRMIJZGVYVPOF-FUIIOZAVSA-N
XLogP2.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515
[(1R,2R,3S,4S,5R,8R,9S,10S,11R,12R,14S)-9-acetyloxy-5-ethyl-14-fluoro-2,4,8,10,12,14-hexamethyl-7-oxo-6,15,16-trioxatricyclo[9.3.1.11,12]hexadecan-3-yl] acetate
CID 177505820

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one?
The IUPAC name of (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one (CID 10643024) is (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one is CCOC(C)O[C@@H]([C@@H]1OC(=O)[C@H](C)[C@@H]1OC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one?
The InChIKey is QWRMIJZGVYVPOF-FUIIOZAVSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-22-13(3)24-16(17-15(21-4)12(2)18(20)25-17)14-11-23-19(26-14)9-7-6-8-10-19/h12-17H,5-11H2,1-4H3/t12-,13?,14-,15+,16-,17-/m1/s1.
What are the key properties of (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one?
(3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one has a molecular weight of 372.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-(1-ethoxyethoxy)methyl]-4-methoxy-3-methyloxolan-2-one is sourced from PubChem (CID 10643024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).