(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol

C24H32O4 — CID 56971424

IUPAC(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol
SMILESC[C@@H](O)CCCCCC#CC#C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C24H32O4/c1-20(25)14-10-7-5-4-6-8-13-17-22-23(28-24(2,3)27-22)19-26-18-21-15-11-9-12-16-21/h9,11-12,15-16,20,22-23,25H,4-5,7,10,14,18-19H2,1-3H3/t20-,22+,23+/m1/s1
InChIKeyKRQMMMXCBIVRAL-PUHATCMVSA-N
MW384.52 g/mol
LogP4.06
Rot. Bonds9

About (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol

(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol (PubChem CID 56971424) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol.

Molecular Properties

Compound Name(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol
PubChem CID56971424
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol
SMILESC[C@@H](O)CCCCCC#CC#C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C24H32O4/c1-20(25)14-10-7-5-4-6-8-13-17-22-23(28-24(2,3)27-22)19-26-18-21-15-11-9-12-16-21/h9,11-12,15-16,20,22-23,25H,4-5,7,10,14,18-19H2,1-3H3/t20-,22+,23+/m1/s1
InChIKeyKRQMMMXCBIVRAL-PUHATCMVSA-N
XLogP4.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 135068570
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol?
The IUPAC name of (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol (CID 56971424) is (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol.
What is the SMILES notation for (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol?
The canonical SMILES for (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol is C[C@@H](O)CCCCCC#CC#C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol?
The InChIKey is KRQMMMXCBIVRAL-PUHATCMVSA-N. The full InChI is InChI=1S/C24H32O4/c1-20(25)14-10-7-5-4-6-8-13-17-22-23(28-24(2,3)27-22)19-26-18-21-15-11-9-12-16-21/h9,11-12,15-16,20,22-23,25H,4-5,7,10,14,18-19H2,1-3H3/t20-,22+,23+/m1/s1.
What are the key properties of (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol?
(2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol has a molecular weight of 384.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]undeca-8,10-diyn-2-ol is sourced from PubChem (CID 56971424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).