pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid

C13H25NO6 — CID 91094238

IUPACpentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid
SMILESCCCCC.O=C(O)NC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C8H13NO6.C5H12/c10-2-3-1-4(9-8(14)15)6(12)7(13)5(3)11;1-3-5-4-2/h1,4-7,9-13H,2H2,(H,14,15);3-5H2,1-2H3
InChIKeyYFKGUJOZSSOGFA-UHFFFAOYSA-N
MW291.34 g/mol
LogP-0.17
Rot. Bonds4

About pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid

pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid (PubChem CID 91094238) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid.

Molecular Properties

Compound Namepentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid
PubChem CID91094238
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Namepentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid
SMILESCCCCC.O=C(O)NC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C8H13NO6.C5H12/c10-2-3-1-4(9-8(14)15)6(12)7(13)5(3)11;1-3-5-4-2/h1,4-7,9-13H,2H2,(H,14,15);3-5H2,1-2H3
InChIKeyYFKGUJOZSSOGFA-UHFFFAOYSA-N
XLogP-0.17
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide
CID 58960805
(1S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960835
(3-tributylstannylcyclopent-2-en-1-yl)carbamic acid
CID 68586998
butylcarbamic acid
CID 3026651
butan-1-ol;propanedioic acid
CID 174602760
(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 166679986
oxalic acid;pentane
CID 158926498
(3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 154702964
(3R)-5-[(2S,4R,6R)-5-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(5S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 58618598
(2R,3R,4S,5R,6R)-5-[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 68920480
(3R,4R,6R)-5-[(3R,4R,6R)-5-[(3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 44891366
butanoic acid;pentane
CID 87072992

Frequently Asked Questions

What is the IUPAC name of pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid?
The IUPAC name of pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid (CID 91094238) is pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid.
What is the SMILES notation for pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid?
The canonical SMILES for pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid is CCCCC.O=C(O)NC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid?
The InChIKey is YFKGUJOZSSOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6.C5H12/c10-2-3-1-4(9-8(14)15)6(12)7(13)5(3)11;1-3-5-4-2/h1,4-7,9-13H,2H2,(H,14,15);3-5H2,1-2H3.
What are the key properties of pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid?
pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid has a molecular weight of 291.34 g/mol, XLogP of -0.17, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]carbamic acid is sourced from PubChem (CID 91094238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).