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

C22H40O6 — CID 38359161

IUPAC(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol
SMILESCC1=C(CC/C(C)=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)[C@@H](C)CC1
InChIInChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3/b14-10-/t16-,18+,19+,20+,21+/m0/s1
InChIKeyCWPPKIPNSISLIX-GGYRRWSLSA-N
MW400.56 g/mol
LogP1.94
Rot. Bonds11

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

(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol (PubChem CID 38359161) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol
PubChem CID38359161
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol
SMILESCC1=C(CC/C(C)=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)[C@@H](C)CC1
InChIInChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3/b14-10-/t16-,18+,19+,20+,21+/m0/s1
InChIKeyCWPPKIPNSISLIX-GGYRRWSLSA-N
XLogP1.94
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162948840
3-[5-(2H-chromen-7-yloxy)-3-methylpent-3-enyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 162904380
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one
CID 162061519
(2R,3S)-4-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenoxy)butane-1,2,3-triol
CID 141426027

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol (CID 38359161) is (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol is CC1=C(CC/C(C)=C\COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)[C@@H](C)CC1.
What is the InChIKey of (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is CWPPKIPNSISLIX-GGYRRWSLSA-N. The full InChI is InChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3/b14-10-/t16-,18+,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 400.56 g/mol, XLogP of 1.94, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 38359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).