(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol

C13H24O3 — CID 138975390

IUPAC(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol
SMILESC=C[C@H](C)[C@@H](O)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-9(2)12(14)10(3)7-11-8-15-13(4,5)16-11/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12+/m0/s1
InChIKeySWUJOUPXVJFUDW-FIQHERPVSA-N
MW228.33 g/mol
LogP2.35
Rot. Bonds5

About (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol

(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol (PubChem CID 138975390) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol
PubChem CID138975390
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol
SMILESC=C[C@H](C)[C@@H](O)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-9(2)12(14)10(3)7-11-8-15-13(4,5)16-11/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12+/m0/s1
InChIKeySWUJOUPXVJFUDW-FIQHERPVSA-N
XLogP2.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.35
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 (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The IUPAC name of (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol (CID 138975390) is (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol.
What is the SMILES notation for (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The canonical SMILES for (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol is C=C[C@H](C)[C@@H](O)[C@@H](C)C[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol?
The InChIKey is SWUJOUPXVJFUDW-FIQHERPVSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-9(2)12(14)10(3)7-11-8-15-13(4,5)16-11/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol?
(2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol has a molecular weight of 228.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylhex-5-en-3-ol is sourced from PubChem (CID 138975390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).