1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol

C21H36O6 — CID 101324822

IUPAC1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
SMILESCC(C)=CCC1(O)C(O)C(O)(CC=C(C)C)C(O)C(O)(CC=C(C)C)C1O
InChIInChI=1S/C21H36O6/c1-13(2)7-10-19(25)16(22)20(26,11-8-14(3)4)18(24)21(27,17(19)23)12-9-15(5)6/h7-9,16-18,22-27H,10-12H2,1-6H3
InChIKeyGASLMESBWZWBPN-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.34
Rot. Bonds6

About 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol

1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol (PubChem CID 101324822) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
PubChem CID101324822
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
SMILESCC(C)=CCC1(O)C(O)C(O)(CC=C(C)C)C(O)C(O)(CC=C(C)C)C1O
InChIInChI=1S/C21H36O6/c1-13(2)7-10-19(25)16(22)20(26,11-8-14(3)4)18(24)21(27,17(19)23)12-9-15(5)6/h7-9,16-18,22-27H,10-12H2,1-6H3
InChIKeyGASLMESBWZWBPN-UHFFFAOYSA-N
XLogP1.34
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Epikarpoxanthin
CID 131751644
5,6-Diepikarpoxanthin
CID 102507350
7-Megastigmene-3,5,6,9-tetraol
CID 637237
Karpoxanthin
CID 23258401
Carpoxanthin
CID 131751643
Megastigm-7-ene-3,5,6,9-tetraol
CID 23251170
Wilsonol H
CID 71746620
(3S,3'R,5R,6S)-beta,beta-Carotene-3,3',5,6(5H,6H)-tetrol
CID 23258402
(1R,2R,3R,4R)-1-[(1R)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4-methyl-cyclohexane-1,2,3,4-tetrol
CID 10613353
(1S,2S,4R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 101805523
1-(3-Hydroxybut-1-en-1-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 72751004
(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
CID 10967106

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol (CID 101324822) is 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol is CC(C)=CCC1(O)C(O)C(O)(CC=C(C)C)C(O)C(O)(CC=C(C)C)C1O.
What is the InChIKey of 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is GASLMESBWZWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-13(2)7-10-19(25)16(22)20(26,11-8-14(3)4)18(24)21(27,17(19)23)12-9-15(5)6/h7-9,16-18,22-27H,10-12H2,1-6H3.
What are the key properties of 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 384.51 g/mol, XLogP of 1.34, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-methylbut-2-enyl)cyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 101324822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).