benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

C16H21NO5 — CID 139199365

IUPACbenzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCC1(C)OC[C@H]2[C@@H](O1)[C@@H](O)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2)21-10-12-14(22-16)13(18)8-17(12)15(19)20-9-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyBLWAXKNMOSOLRQ-MELADBBJSA-N
MW307.35 g/mol
LogP1.52
Rot. Bonds2

About benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (PubChem CID 139199365) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
PubChem CID139199365
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCC1(C)OC[C@H]2[C@@H](O1)[C@@H](O)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2)21-10-12-14(22-16)13(18)8-17(12)15(19)20-9-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyBLWAXKNMOSOLRQ-MELADBBJSA-N
XLogP1.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172450947
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
(5R,6S,7S,8R,8aR)-5-dodecylsulfanyl-6-fluoro-8-hydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172469426
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
(2r,3r,4r)-N-benzyloxylcarbonyl-2-benzyloxymethyl-4-fluoro-3-hydroxyl-pyrrolidine
CID 129713816
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134934373
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The IUPAC name of benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (CID 139199365) is benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is CC1(C)OC[C@H]2[C@@H](O1)[C@@H](O)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The InChIKey is BLWAXKNMOSOLRQ-MELADBBJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)21-10-12-14(22-16)13(18)8-17(12)15(19)20-9-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7S,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 139199365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).