[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate

C23H24O7 — CID 14212520

IUPAC[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C(=O)COC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H24O7/c1-23(2)29-20-19(26-13-15-9-5-3-6-10-15)18(28-22(20)30-23)17(24)14-27-21(25)16-11-7-4-8-12-16/h3-12,18-20,22H,13-14H2,1-2H3/t18-,19+,20-,22-/m1/s1
InChIKeyNPUNVVRLISHKJT-XAPVIXHLSA-N
MW412.44 g/mol
LogP2.87
Rot. Bonds7

About [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate

[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate (PubChem CID 14212520) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
PubChem CID14212520
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C(=O)COC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H24O7/c1-23(2)29-20-19(26-13-15-9-5-3-6-10-15)18(28-22(20)30-23)17(24)14-27-21(25)16-11-7-4-8-12-16/h3-12,18-20,22H,13-14H2,1-2H3/t18-,19+,20-,22-/m1/s1
InChIKeyNPUNVVRLISHKJT-XAPVIXHLSA-N
XLogP2.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate with MolForge

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Related Compounds

ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methyl benzoate
CID 23243472
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
[(3aR,5R)-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 167192071
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3,3,4,4,5,5,5-octafluoropentan-1-one
CID 134879769
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate (CID 14212520) is [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate is CC1(C)O[C@H]2O[C@H](C(=O)COC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate?
The InChIKey is NPUNVVRLISHKJT-XAPVIXHLSA-N. The full InChI is InChI=1S/C23H24O7/c1-23(2)29-20-19(26-13-15-9-5-3-6-10-15)18(28-22(20)30-23)17(24)14-27-21(25)16-11-7-4-8-12-16/h3-12,18-20,22H,13-14H2,1-2H3/t18-,19+,20-,22-/m1/s1.
What are the key properties of [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate?
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate has a molecular weight of 412.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 14212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).