(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol

C15H19NO5 — CID 88561265

IUPAC(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol
SMILESOC1[C@H](O)C2C=CC1(NOCc1ccccc1)C[C@H](O)O2
InChIInChI=1S/C15H19NO5/c17-12-8-15(7-6-11(21-12)13(18)14(15)19)16-20-9-10-4-2-1-3-5-10/h1-7,11-14,16-19H,8-9H2/t11?,12-,13-,14?,15?/m1/s1
InChIKeyHCSMNEJVBRMLEL-YATPQJKZSA-N
MW293.32 g/mol
LogP-0.15
Rot. Bonds4

About (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol

(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol (PubChem CID 88561265) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol.

Molecular Properties

Compound Name(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol
PubChem CID88561265
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol
SMILESOC1[C@H](O)C2C=CC1(NOCc1ccccc1)C[C@H](O)O2
InChIInChI=1S/C15H19NO5/c17-12-8-15(7-6-11(21-12)13(18)14(15)19)16-20-9-10-4-2-1-3-5-10/h1-7,11-14,16-19H,8-9H2/t11?,12-,13-,14?,15?/m1/s1
InChIKeyHCSMNEJVBRMLEL-YATPQJKZSA-N
XLogP-0.15
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde
CID 88555928
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol
CID 162402275
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
(1R,2R,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxyamino)cyclopentan-1-ol
CID 10649774
methyl (2S,5R)-5-hydroxy-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 91242398
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile
CID 87280165
4-amino-5-phenylmethoxyoxolan-2-ol
CID 163839352
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol?
The IUPAC name of (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol (CID 88561265) is (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol.
What is the SMILES notation for (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol?
The canonical SMILES for (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol is OC1[C@H](O)C2C=CC1(NOCc1ccccc1)C[C@H](O)O2.
What is the InChIKey of (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol?
The InChIKey is HCSMNEJVBRMLEL-YATPQJKZSA-N. The full InChI is InChI=1S/C15H19NO5/c17-12-8-15(7-6-11(21-12)13(18)14(15)19)16-20-9-10-4-2-1-3-5-10/h1-7,11-14,16-19H,8-9H2/t11?,12-,13-,14?,15?/m1/s1.
What are the key properties of (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol?
(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol has a molecular weight of 293.32 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol is sourced from PubChem (CID 88561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).