(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol

C13H24O3 — CID 73346006

IUPAC(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol
SMILESCC(O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t8?,9-,10-,11-,12-/m0/s1
InChIKeyPWZNHPDBFAQVDX-OAQVEFGHSA-N
MW228.33 g/mol
LogP1.33
Rot. Bonds2

About (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol

(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol (PubChem CID 73346006) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol
PubChem CID73346006
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol
SMILESCC(O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t8?,9-,10-,11-,12-/m0/s1
InChIKeyPWZNHPDBFAQVDX-OAQVEFGHSA-N
XLogP1.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol with MolForge

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Related Compounds

(3beta,9beta)-7-Drimene-3,11,12-triol
CID 14433069
Wilsonol B
CID 46217788
Wilsonol A
CID 71746438
7-Megastigmene-3,5,6,9-tetraol
CID 637237
3-Deoxycapsidiol
CID 25201856
(3S,4R,4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4-diol
CID 10447785
(1S,4S,6S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 73346008
(2E)-3-Methyl-5-[(1R,3S)-2,2-dimethyl-3-hydroxy-6-methylenecyclohexyl]-2-pentene-1-ol
CID 11436359
(3S,4R,4aS,4bS,7R,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,9-triol
CID 11544281
Godotol B
CID 11736505
Megastigm-7-ene-3,5,6,9-tetraol
CID 23251170
(1S,4S,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
CID 71746440

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol?
The IUPAC name of (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol (CID 73346006) is (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol is CC(O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C.
What is the InChIKey of (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol?
The InChIKey is PWZNHPDBFAQVDX-OAQVEFGHSA-N. The full InChI is InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t8?,9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol?
(1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol has a molecular weight of 228.33 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2-diol is sourced from PubChem (CID 73346006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).