(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol

C16H30O3 — CID 6917474

IUPAC(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
SMILESCC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C/CO)[C@H]1C
InChIInChI=1S/C16H30O3/c1-7-11(2)14-13(4)15(12(3)9-8-10-17)19-16(5,6)18-14/h8-9,11-15,17H,7,10H2,1-6H3/b9-8+/t11-,12+,13-,14+,15-/m0/s1
InChIKeyRWOHAPGNRUIDEU-ZSFCHCSRSA-N
MW270.41 g/mol
LogP3.37
Rot. Bonds5

About (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol

(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol (PubChem CID 6917474) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
PubChem CID6917474
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol
SMILESCC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C/CO)[C@H]1C
InChIInChI=1S/C16H30O3/c1-7-11(2)14-13(4)15(12(3)9-8-10-17)19-16(5,6)18-14/h8-9,11-15,17H,7,10H2,1-6H3/b9-8+/t11-,12+,13-,14+,15-/m0/s1
InChIKeyRWOHAPGNRUIDEU-ZSFCHCSRSA-N
XLogP3.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.37
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 (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
The IUPAC name of (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol (CID 6917474) is (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol.
What is the SMILES notation for (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
The canonical SMILES for (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol is CC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C/CO)[C@H]1C.
What is the InChIKey of (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
The InChIKey is RWOHAPGNRUIDEU-ZSFCHCSRSA-N. The full InChI is InChI=1S/C16H30O3/c1-7-11(2)14-13(4)15(12(3)9-8-10-17)19-16(5,6)18-14/h8-9,11-15,17H,7,10H2,1-6H3/b9-8+/t11-,12+,13-,14+,15-/m0/s1.
What are the key properties of (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol?
(E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol has a molecular weight of 270.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-en-1-ol is sourced from PubChem (CID 6917474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).