(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol

C14H26O4 — CID 12061793

IUPAC(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
SMILESCCCCC1=C[C@H](COC)[C@H](COC)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3/t11-,12+,13-,14+/m1/s1
InChIKeyTUVGKNNUUIHKAG-RQJABVFESA-N
MW258.36 g/mol
LogP1.36
Rot. Bonds7

About (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol

(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol (PubChem CID 12061793) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
PubChem CID12061793
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
SMILESCCCCC1=C[C@H](COC)[C@H](COC)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3/t11-,12+,13-,14+/m1/s1
InChIKeyTUVGKNNUUIHKAG-RQJABVFESA-N
XLogP1.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol (CID 12061793) is (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol is CCCCC1=C[C@H](COC)[C@H](COC)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
The InChIKey is TUVGKNNUUIHKAG-RQJABVFESA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-10-7-11(8-17-2)12(9-18-3)14(16)13(10)15/h7,11-16H,4-6,8-9H2,1-3H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol?
(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol has a molecular weight of 258.36 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 12061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).