benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate

C20H27NO7 — CID 54377575

IUPACbenzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
SMILESC=CC[C@]1(ON)O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7/c1-4-10-20(28-21)15(18(23)24-11-13-8-6-5-7-9-13)16(22)17-14(26-20)12-25-19(2,3)27-17/h4-9,14-17,22H,1,10-12,21H2,2-3H3/t14-,15+,16-,17-,20-/m1/s1
InChIKeyUXQDTPICSNIBRJ-QRXRQMIZSA-N
MW393.44 g/mol
LogP1.42
Rot. Bonds6

About benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate

benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate (PubChem CID 54377575) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
PubChem CID54377575
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namebenzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
SMILESC=CC[C@]1(ON)O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO7/c1-4-10-20(28-21)15(18(23)24-11-13-8-6-5-7-9-13)16(22)17-14(26-20)12-25-19(2,3)27-17/h4-9,14-17,22H,1,10-12,21H2,2-3H3/t14-,15+,16-,17-,20-/m1/s1
InChIKeyUXQDTPICSNIBRJ-QRXRQMIZSA-N
XLogP1.42
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate with MolForge

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Related Compounds

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7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
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benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
CID 90917833
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
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CID 139984141

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate?
The IUPAC name of benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate (CID 54377575) is benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate.
What is the SMILES notation for benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate?
The canonical SMILES for benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate is C=CC[C@]1(ON)O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate?
The InChIKey is UXQDTPICSNIBRJ-QRXRQMIZSA-N. The full InChI is InChI=1S/C20H27NO7/c1-4-10-20(28-21)15(18(23)24-11-13-8-6-5-7-9-13)16(22)17-14(26-20)12-25-19(2,3)27-17/h4-9,14-17,22H,1,10-12,21H2,2-3H3/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate?
benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate is sourced from PubChem (CID 54377575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).