(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde

C18H23NO4 — CID 88555928

IUPAC(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde
SMILESCC1C=C(C=O)C2(NOCc3ccccc3)C[C@H](C)O[C@H]1C2O
InChIInChI=1S/C18H23NO4/c1-12-8-15(10-20)18(9-13(2)23-16(12)17(18)21)19-22-11-14-6-4-3-5-7-14/h3-8,10,12-13,16-17,19,21H,9,11H2,1-2H3/t12?,13-,16+,17?,18?/m0/s1
InChIKeyZROMXDWVCIZLJN-QQRICMOVSA-N
MW317.38 g/mol
LogP1.76
Rot. Bonds5

About (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde

(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde (PubChem CID 88555928) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde.

Molecular Properties

Compound Name(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde
PubChem CID88555928
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde
SMILESCC1C=C(C=O)C2(NOCc3ccccc3)C[C@H](C)O[C@H]1C2O
InChIInChI=1S/C18H23NO4/c1-12-8-15(10-20)18(9-13(2)23-16(12)17(18)21)19-22-11-14-6-4-3-5-7-14/h3-8,10,12-13,16-17,19,21H,9,11H2,1-2H3/t12?,13-,16+,17?,18?/m0/s1
InChIKeyZROMXDWVCIZLJN-QQRICMOVSA-N
XLogP1.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde with MolForge

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Related Compounds

(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol
CID 88561265
(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11403683
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
(1R,2R,3S,4S,5R,6S)-2,4-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 10869085
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile
CID 87280165
2,4,5-trimethyl-N-phenylmethoxyoxolane-3-carboxamide
CID 65155453
(2R,6R)-2-methyl-6-phenyl-N-phenylmethoxymorpholine-4-carboxamide
CID 95220454
1-methyl-2-phenylmethoxyspiro[2.5]octan-2-ol
CID 134987886
2-cyclobutyl-N-phenylmethoxyacetamide
CID 103706482
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
CID 174388539

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde?
The IUPAC name of (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde (CID 88555928) is (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde.
What is the SMILES notation for (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde?
The canonical SMILES for (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde is CC1C=C(C=O)C2(NOCc3ccccc3)C[C@H](C)O[C@H]1C2O.
What is the InChIKey of (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde?
The InChIKey is ZROMXDWVCIZLJN-QQRICMOVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-8-15(10-20)18(9-13(2)23-16(12)17(18)21)19-22-11-14-6-4-3-5-7-14/h3-8,10,12-13,16-17,19,21H,9,11H2,1-2H3/t12?,13-,16+,17?,18?/m0/s1.
What are the key properties of (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde?
(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde has a molecular weight of 317.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde is sourced from PubChem (CID 88555928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).