[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol

C17H26O4 — CID 10968408

IUPAC[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@H](CO)[C@](C)(CCCOCc2ccccc2)O1
InChIInChI=1S/C17H26O4/c1-16(2)20-15(12-18)17(3,21-16)10-7-11-19-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMEBHEDSWFVOQHZ-WBVHZDCISA-N
MW294.39 g/mol
LogP2.89
Rot. Bonds7

About [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol

[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 10968408) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
PubChem CID10968408
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@H](CO)[C@](C)(CCCOCc2ccccc2)O1
InChIInChI=1S/C17H26O4/c1-16(2)20-15(12-18)17(3,21-16)10-7-11-19-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyMEBHEDSWFVOQHZ-WBVHZDCISA-N
XLogP2.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol (CID 10968408) is [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol is CC1(C)O[C@H](CO)[C@](C)(CCCOCc2ccccc2)O1.
What is the InChIKey of [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is MEBHEDSWFVOQHZ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2)20-15(12-18)17(3,21-16)10-7-11-19-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 294.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 10968408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).