(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol

C21H38O7 — CID 127027009

IUPAC(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)CO
InChIInChI=1S/C21H38O7/c1-14-5-4-6-15(2)21(14,3)9-7-16(11-22)8-10-28-20(18(26)13-24)19(27)17(25)12-23/h5,8,15,17-20,22-27H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17-,18-,19-,20-,21-/m1/s1
InChIKeyDYSCHCNBMYYZQM-CCKYJWTPSA-N
MW402.53 g/mol
LogP0.52
Rot. Bonds12

About (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol

(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol (PubChem CID 127027009) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
PubChem CID127027009
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)CO
InChIInChI=1S/C21H38O7/c1-14-5-4-6-15(2)21(14,3)9-7-16(11-22)8-10-28-20(18(26)13-24)19(27)17(25)12-23/h5,8,15,17-20,22-27H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17-,18-,19-,20-,21-/m1/s1
InChIKeyDYSCHCNBMYYZQM-CCKYJWTPSA-N
XLogP0.52
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The IUPAC name of (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol (CID 127027009) is (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The canonical SMILES for (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol is CC1=CCC[C@@H](C)[C@]1(C)CC/C(=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)CO.
What is the InChIKey of (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
The InChIKey is DYSCHCNBMYYZQM-CCKYJWTPSA-N. The full InChI is InChI=1S/C21H38O7/c1-14-5-4-6-15(2)21(14,3)9-7-16(11-22)8-10-28-20(18(26)13-24)19(27)17(25)12-23/h5,8,15,17-20,22-27H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol?
(2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol has a molecular weight of 402.53 g/mol, XLogP of 0.52, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-[(Z)-3-(hydroxymethyl)-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoxy]hexane-1,2,3,5,6-pentol is sourced from PubChem (CID 127027009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).