(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol

C13H22O3 — CID 102446786

IUPAC(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol
SMILESC/C=C/C=C/[C@H](O)C[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,11-12,14H,8-10H2,1-3H3/b5-4+,7-6+/t11-,12+/m0/s1
InChIKeyUUUCRLDAYDWAIV-YGIKINFHSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds4

About (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol

(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol (PubChem CID 102446786) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol
PubChem CID102446786
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol
SMILESC/C=C/C=C/[C@H](O)C[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,11-12,14H,8-10H2,1-3H3/b5-4+,7-6+/t11-,12+/m0/s1
InChIKeyUUUCRLDAYDWAIV-YGIKINFHSA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol?
The IUPAC name of (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol (CID 102446786) is (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol?
The canonical SMILES for (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol is C/C=C/C=C/[C@H](O)C[C@H]1CCOC(C)(C)O1.
What is the InChIKey of (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol?
The InChIKey is UUUCRLDAYDWAIV-YGIKINFHSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-11(14)10-12-8-9-15-13(2,3)16-12/h4-7,11-12,14H,8-10H2,1-3H3/b5-4+,7-6+/t11-,12+/m0/s1.
What are the key properties of (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol?
(2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-3,5-dien-2-ol is sourced from PubChem (CID 102446786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).