(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C16H28O5 — CID 18658029

IUPAC(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCC#C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-12(18)14-15(13(19)11-17)21-16(2,3)20-14/h12-15,17-19H,4-8,11H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyCKISMAGCBAMCOM-KBUPBQIOSA-N
MW300.40 g/mol
LogP1.19
Rot. Bonds7

About (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 18658029) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID18658029
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCCCCCC#C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-12(18)14-15(13(19)11-17)21-16(2,3)20-14/h12-15,17-19H,4-8,11H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyCKISMAGCBAMCOM-KBUPBQIOSA-N
XLogP1.19
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081
(1R)-1-[(4R,5R)-5-[(1R)-1,2-di(tetradecoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11227327
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
non-3-yne-1,2-diol
CID 72760493
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(2S)-heptadec-3-yn-2-ol
CID 58473313
(2R)-dec-3-yn-2-ol
CID 129384454
11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-ynoic acid
CID 156679548
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 18658029) is (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is CCCCCCC#C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO.
What is the InChIKey of (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is CKISMAGCBAMCOM-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-5-6-7-8-9-10-12(18)14-15(13(19)11-17)21-16(2,3)20-14/h12-15,17-19H,4-8,11H2,1-3H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 300.40 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-5-[(1R)-1-hydroxynon-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 18658029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).