[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate

C18H26NO7P — CID 102529006

IUPAC[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
SMILESCOP(=O)(OC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26NO7P/c1-18(2)23-13-16(25-18)17-15(26-27(20,21-3)22-4)10-11-24-19(17)12-14-8-6-5-7-9-14/h5-10,16-17H,11-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyFNYOFTYJDZFUOO-IAGOWNOFSA-N
MW399.38 g/mol
LogP3.26
Rot. Bonds7

About [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate

[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate (PubChem CID 102529006) has the molecular formula C18H26NO7P and a molecular weight of 399.38 g/mol. Its IUPAC name is [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate.

Molecular Properties

Compound Name[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
PubChem CID102529006
Molecular FormulaC18H26NO7P
Molecular Weight399.38 g/mol
Exact Mass399.14
IUPAC Name[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
SMILESCOP(=O)(OC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H26NO7P/c1-18(2)23-13-16(25-18)17-15(26-27(20,21-3)22-4)10-11-24-19(17)12-14-8-6-5-7-9-14/h5-10,16-17H,11-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyFNYOFTYJDZFUOO-IAGOWNOFSA-N
XLogP3.26
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100980623
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
CID 132527426
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 11794697
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 66574015
methyl (3S,5R)-2-benzyl-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-oxazolidine-5-carboxylate
CID 101184077

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate?
The IUPAC name of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate (CID 102529006) is [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate.
What is the SMILES notation for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate?
The canonical SMILES for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate is COP(=O)(OC)OC1=CCON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate?
The InChIKey is FNYOFTYJDZFUOO-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26NO7P/c1-18(2)23-13-16(25-18)17-15(26-27(20,21-3)22-4)10-11-24-19(17)12-14-8-6-5-7-9-14/h5-10,16-17H,11-13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate?
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate has a molecular weight of 399.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate is sourced from PubChem (CID 102529006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).