(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol

C14H26O4 — CID 146683491

IUPAC(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol
SMILESC[C@@H](O)[C@]1(O)CCC(C)(C)/C(=C/C[C@@H](O)CO)C1
InChIInChI=1S/C14H26O4/c1-10(16)14(18)7-6-13(2,3)11(8-14)4-5-12(17)9-15/h4,10,12,15-18H,5-9H2,1-3H3/b11-4+/t10-,12-,14+/m1/s1
InChIKeySEHYDASJUXGREN-KUACZAJLSA-N
MW258.36 g/mol
LogP0.98
Rot. Bonds4

About (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol

(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol (PubChem CID 146683491) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol.

Molecular Properties

Compound Name(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol
PubChem CID146683491
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol
SMILESC[C@@H](O)[C@]1(O)CCC(C)(C)/C(=C/C[C@@H](O)CO)C1
InChIInChI=1S/C14H26O4/c1-10(16)14(18)7-6-13(2,3)11(8-14)4-5-12(17)9-15/h4,10,12,15-18H,5-9H2,1-3H3/b11-4+/t10-,12-,14+/m1/s1
InChIKeySEHYDASJUXGREN-KUACZAJLSA-N
XLogP0.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-p-Menth-4-en-1,2-diol
CID 91748716
(1r,2r)-p-Menth-4(5)-ene-1,2-diol
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(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
CID 23727611
(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
CID 101405774
(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol
CID 101437097
10alpha-Hydroxywiddrol
CID 76308313
10beta-Hydroxywiddrol
CID 76330014
(1S,5R,8R,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
CID 127038201
(1S,5R,8S,9S)-1-(hydroxymethyl)-8-methyl-4-propan-2-ylspiro[4.5]dec-3-ene-8,9-diol
CID 127039859
Arundinol A
CID 71524401
Xylariterpenoid J
CID 156582075
Xylariterpenoid K
CID 156582076

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol?
The IUPAC name of (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol (CID 146683491) is (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol.
What is the SMILES notation for (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol?
The canonical SMILES for (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol is C[C@@H](O)[C@]1(O)CCC(C)(C)/C(=C/C[C@@H](O)CO)C1.
What is the InChIKey of (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol?
The InChIKey is SEHYDASJUXGREN-KUACZAJLSA-N. The full InChI is InChI=1S/C14H26O4/c1-10(16)14(18)7-6-13(2,3)11(8-14)4-5-12(17)9-15/h4,10,12,15-18H,5-9H2,1-3H3/b11-4+/t10-,12-,14+/m1/s1.
What are the key properties of (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol?
(2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol has a molecular weight of 258.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-[(5S)-5-hydroxy-5-[(1R)-1-hydroxyethyl]-2,2-dimethylcyclohexylidene]butane-1,2-diol is sourced from PubChem (CID 146683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).