(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one

C23H35NO5 — CID 11177207

IUPAC(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
SMILESCC(C)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)ON1[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C23H35NO5/c1-15(2)12-18-20-21(28-23(5,6)27-20)22(25)29-24(18)19(16(3)4)14-26-13-17-10-8-7-9-11-17/h7-11,15-16,18-21H,12-14H2,1-6H3/t18-,19-,20-,21-/m0/s1
InChIKeyHDHBKZITZKNYMH-TUFLPTIASA-N
MW405.54 g/mol
LogP3.94
Rot. Bonds8

About (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one

(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one (PubChem CID 11177207) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one.

Molecular Properties

Compound Name(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
PubChem CID11177207
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
SMILESCC(C)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)ON1[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C23H35NO5/c1-15(2)12-18-20-21(28-23(5,6)27-20)22(25)29-24(18)19(16(3)4)14-26-13-17-10-8-7-9-11-17/h7-11,15-16,18-21H,12-14H2,1-6H3/t18-,19-,20-,21-/m0/s1
InChIKeyHDHBKZITZKNYMH-TUFLPTIASA-N
XLogP3.94
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one with MolForge

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Related Compounds

ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263275
2,2-dimethyl-6-(3-methyl-1-phenylmethoxybutan-2-yl)-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 5252362
6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate
CID 10915124
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10970085
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10980920
methyl (2R,3R,3aS)-2-[(5S,9R)-7-(2-phenylmethoxyethyl)-6,8-dioxatricyclo[7.3.0.01,5]dodecan-7-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 11443125
tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate
CID 15409038
methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
CID 71483628
(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one
CID 101262500

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one?
The IUPAC name of (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one (CID 11177207) is (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one.
What is the SMILES notation for (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one?
The canonical SMILES for (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one is CC(C)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)ON1[C@@H](COCc1ccccc1)C(C)C.
What is the InChIKey of (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one?
The InChIKey is HDHBKZITZKNYMH-TUFLPTIASA-N. The full InChI is InChI=1S/C23H35NO5/c1-15(2)12-18-20-21(28-23(5,6)27-20)22(25)29-24(18)19(16(3)4)14-26-13-17-10-8-7-9-11-17/h7-11,15-16,18-21H,12-14H2,1-6H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one?
(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one has a molecular weight of 405.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one is sourced from PubChem (CID 11177207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).