(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol

C12H22O3 — CID 101165465

IUPAC(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@H](O)C[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-9(2)11(13)8-10-6-7-14-12(3,4)15-10/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1
InChIKeyKMRMRCNKNZOJGQ-DCAQKATOSA-N
MW214.30 g/mol
LogP2.10
Rot. Bonds4

About (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol

(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol (PubChem CID 101165465) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol
PubChem CID101165465
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@H](O)C[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-5-9(2)11(13)8-10-6-7-14-12(3,4)15-10/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1
InChIKeyKMRMRCNKNZOJGQ-DCAQKATOSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.10
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)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol?
The IUPAC name of (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol (CID 101165465) is (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol?
The canonical SMILES for (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol is C=C[C@H](C)[C@@H](O)C[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol?
The InChIKey is KMRMRCNKNZOJGQ-DCAQKATOSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9(2)11(13)8-10-6-7-14-12(3,4)15-10/h5,9-11,13H,1,6-8H2,2-4H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol?
(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol has a molecular weight of 214.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol is sourced from PubChem (CID 101165465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).