(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione

C22H29NO7 — CID 141212997

IUPAC(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione
SMILESO=C1ON2CCC[C@]2(C2CCC(COCc3ccccc3)CC2)OC(=O)C(O)C1O
InChIInChI=1S/C22H29NO7/c24-18-19(25)21(27)30-23-12-4-11-22(23,29-20(18)26)17-9-7-16(8-10-17)14-28-13-15-5-2-1-3-6-15/h1-3,5-6,16-19,24-25H,4,7-14H2/t16?,17?,18?,19?,22-/m1/s1
InChIKeyXWVINRFRKSAZAU-HCKJTYGLSA-N
MW419.47 g/mol
LogP1.54
Rot. Bonds5

About (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione

(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione (PubChem CID 141212997) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione.

Molecular Properties

Compound Name(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione
PubChem CID141212997
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione
SMILESO=C1ON2CCC[C@]2(C2CCC(COCc3ccccc3)CC2)OC(=O)C(O)C1O
InChIInChI=1S/C22H29NO7/c24-18-19(25)21(27)30-23-12-4-11-22(23,29-20(18)26)17-9-7-16(8-10-17)14-28-13-15-5-2-1-3-6-15/h1-3,5-6,16-19,24-25H,4,7-14H2/t16?,17?,18?,19?,22-/m1/s1
InChIKeyXWVINRFRKSAZAU-HCKJTYGLSA-N
XLogP1.54
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione with MolForge

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Related Compounds

methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine
CID 68946218
trans-(R)-2-[4-(benzyloxyethyl)cyclohexyl]pyrrolidine tartaric acid salt
CID 68946221
2-hydroxy-3-[(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
CID 68946225
trans-(R)-2-[4-(benzyloxymethyl)cyclohexyl]pyrrolidine tartaric acid salt
CID 69014832
2-hydroxy-3-[(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidin-1-yl]oxybutanedioic acid
CID 69014835
4-[[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91409510
(10aR)-3,4-dihydroxy-10a-[4-[(1R)-1-phenylmethoxyethyl]cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione
CID 140146005
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532

Frequently Asked Questions

What is the IUPAC name of (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione?
The IUPAC name of (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione (CID 141212997) is (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione.
What is the SMILES notation for (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione?
The canonical SMILES for (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione is O=C1ON2CCC[C@]2(C2CCC(COCc3ccccc3)CC2)OC(=O)C(O)C1O.
What is the InChIKey of (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione?
The InChIKey is XWVINRFRKSAZAU-HCKJTYGLSA-N. The full InChI is InChI=1S/C22H29NO7/c24-18-19(25)21(27)30-23-12-4-11-22(23,29-20(18)26)17-9-7-16(8-10-17)14-28-13-15-5-2-1-3-6-15/h1-3,5-6,16-19,24-25H,4,7-14H2/t16?,17?,18?,19?,22-/m1/s1.
What are the key properties of (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione?
(10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione has a molecular weight of 419.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-3,4-dihydroxy-10a-[4-(phenylmethoxymethyl)cyclohexyl]-4,8,9,10-tetrahydro-3H-pyrrolo[1,2-b][1,4,2]dioxazocine-2,5-dione is sourced from PubChem (CID 141212997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).