6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide

C19H27NO5 — CID 58960805

IUPAC6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide
SMILESO=C(CCCCCc1ccccc1)N[C@H]1C=C(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C19H27NO5/c21-12-14-11-15(18(24)19(25)17(14)23)20-16(22)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,11,15,17-19,21,23-25H,2,5-6,9-10,12H2,(H,20,22)/t15-,17+,18-,19?/m0/s1
InChIKeyKRBQSQUWONQKMB-WSQYJPPESA-N
MW349.43 g/mol
LogP0.29
Rot. Bonds8

About 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide

6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide (PubChem CID 58960805) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide.

Molecular Properties

Compound Name6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide
PubChem CID58960805
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide
SMILESO=C(CCCCCc1ccccc1)N[C@H]1C=C(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C19H27NO5/c21-12-14-11-15(18(24)19(25)17(14)23)20-16(22)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,11,15,17-19,21,23-25H,2,5-6,9-10,12H2,(H,20,22)/t15-,17+,18-,19?/m0/s1
InChIKeyKRBQSQUWONQKMB-WSQYJPPESA-N
XLogP0.29
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

15-phenylpentadecanoic acid
CID 2737151
N-methyl-9-phenylnonanamide
CID 118028570
N-[(1S)-2-oxocyclobutyl]-5-phenylpentanamide
CID 158433949
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-7-phenylheptanamide
CID 155119108
6-phenyl-N-piperidin-4-ylhexanamide
CID 154665785
1,9-diphenylnonan-5-one
CID 23467830
N-[(3R)-2-oxoazetidin-3-yl]-7-phenylheptanamide
CID 86273754
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
N-ethyl-6-phenylhexanamide
CID 70953257
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
N-[(3S)-2-oxooxolan-3-yl]-6-phenylhexanamide
CID 25258810

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide?
The IUPAC name of 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide (CID 58960805) is 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide.
What is the SMILES notation for 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide?
The canonical SMILES for 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide is O=C(CCCCCc1ccccc1)N[C@H]1C=C(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide?
The InChIKey is KRBQSQUWONQKMB-WSQYJPPESA-N. The full InChI is InChI=1S/C19H27NO5/c21-12-14-11-15(18(24)19(25)17(14)23)20-16(22)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,7-8,11,15,17-19,21,23-25H,2,5-6,9-10,12H2,(H,20,22)/t15-,17+,18-,19?/m0/s1.
What are the key properties of 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide?
6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide has a molecular weight of 349.43 g/mol, XLogP of 0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide is sourced from PubChem (CID 58960805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).