(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol

C18H27NO6 — CID 11175642

IUPAC(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
SMILESCOC1(OC)[C@H](O)CON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H27NO6/c1-17(2)23-11-14(25-17)16-18(21-3,22-4)15(20)12-24-19(16)10-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyUNBLOXACQMBGHX-OAGGEKHMSA-N
MW353.42 g/mol
LogP1.30
Rot. Bonds5

About (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol

(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol (PubChem CID 11175642) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol.

Molecular Properties

Compound Name(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
PubChem CID11175642
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
SMILESCOC1(OC)[C@H](O)CON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H27NO6/c1-17(2)23-11-14(25-17)16-18(21-3,22-4)15(20)12-24-19(16)10-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1
InChIKeyUNBLOXACQMBGHX-OAGGEKHMSA-N
XLogP1.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The IUPAC name of (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol (CID 11175642) is (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol.
What is the SMILES notation for (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The canonical SMILES for (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol is COC1(OC)[C@H](O)CON(Cc2ccccc2)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
The InChIKey is UNBLOXACQMBGHX-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H27NO6/c1-17(2)23-11-14(25-17)16-18(21-3,22-4)15(20)12-24-19(16)10-13-8-6-5-7-9-13/h5-9,14-16,20H,10-12H2,1-4H3/t14-,15-,16+/m1/s1.
What are the key properties of (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol?
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol has a molecular weight of 353.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol is sourced from PubChem (CID 11175642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).