(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol

C10H18O3 — CID 129321816

IUPAC(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
SMILESC=CC[C@H]1OC(C)(C)O[C@H](C)[C@@H]1O
InChIInChI=1S/C10H18O3/c1-5-6-8-9(11)7(2)12-10(3,4)13-8/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+/m1/s1
InChIKeyMFWPAMPSJBAJDA-HLTSFMKQSA-N
MW186.25 g/mol
LogP1.46
Rot. Bonds2

About (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol

(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol (PubChem CID 129321816) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
PubChem CID129321816
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol
SMILESC=CC[C@H]1OC(C)(C)O[C@H](C)[C@@H]1O
InChIInChI=1S/C10H18O3/c1-5-6-8-9(11)7(2)12-10(3,4)13-8/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+/m1/s1
InChIKeyMFWPAMPSJBAJDA-HLTSFMKQSA-N
XLogP1.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol?
The IUPAC name of (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol (CID 129321816) is (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol?
The canonical SMILES for (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol is C=CC[C@H]1OC(C)(C)O[C@H](C)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol?
The InChIKey is MFWPAMPSJBAJDA-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6-8-9(11)7(2)12-10(3,4)13-8/h5,7-9,11H,1,6H2,2-4H3/t7-,8-,9+/m1/s1.
What are the key properties of (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol?
(4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol has a molecular weight of 186.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-2,2,4-trimethyl-6-prop-2-enyl-1,3-dioxan-5-ol is sourced from PubChem (CID 129321816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).