(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol

C16H31NO3 — CID 72699699

IUPAC(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCCCN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19/h10-11,13-20H,2-9,12H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyRWBMWSIKDJBMAC-ZJIFWQFVSA-N
MW285.43 g/mol
LogP1.74
Rot. Bonds10

About (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol

(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 72699699) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID72699699
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCCCN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19/h10-11,13-20H,2-9,12H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyRWBMWSIKDJBMAC-ZJIFWQFVSA-N
XLogP1.74
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol (CID 72699699) is (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol is CCCCCCCCCCN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is RWBMWSIKDJBMAC-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(18)16(20)15(13)19/h10-11,13-20H,2-9,12H2,1H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol?
(1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 285.43 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-6-(decylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 72699699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).