(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol

C13H20O3 — CID 100977130

IUPAC(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol
SMILESC[C@@H](O)[C@@H]1OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H20O3/c1-7(14)12-13(16-15-12)10-3-8-2-9(5-10)6-11(13)4-8/h7-12,14H,2-6H2,1H3/t7-,8?,9?,10?,11?,12+,13?/m1/s1
InChIKeyRZJDGJXXINEQKN-IBPAHSCNSA-N
MW224.30 g/mol
LogP1.89
Rot. Bonds1

About (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol

(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol (PubChem CID 100977130) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol
PubChem CID100977130
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol
SMILESC[C@@H](O)[C@@H]1OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C13H20O3/c1-7(14)12-13(16-15-12)10-3-8-2-9(5-10)6-11(13)4-8/h7-12,14H,2-6H2,1H3/t7-,8?,9?,10?,11?,12+,13?/m1/s1
InChIKeyRZJDGJXXINEQKN-IBPAHSCNSA-N
XLogP1.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol
CID 15400902
1-(2-bicyclo[2.1.1]hexanyl)ethanol
CID 105427290
3'-methoxyspiro[adamantane-2,2'-oxirane]
CID 13448408
1-(3,3-dimethyloxiran-2-yl)ethanol
CID 10920486
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
sodium 2-propan-2-yladamantan-2-olate
CID 169224760
2,2-dimethyladamantane;ethane
CID 91483373
adamantane;methanol
CID 21094834
2-[(propan-2-ylamino)methyl]adamantan-2-ol
CID 62774121
adamantane;ethane;methane;2-methylpropane
CID 158164566
2,4-di(propan-2-yl)adamantane-2,4-diol
CID 139814580
[hydroxy-(2-methyl-2-adamantyl)methyl] prop-2-enoate
CID 139977444

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The IUPAC name of (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol (CID 100977130) is (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The canonical SMILES for (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol is C[C@@H](O)[C@@H]1OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The InChIKey is RZJDGJXXINEQKN-IBPAHSCNSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(14)12-13(16-15-12)10-3-8-2-9(5-10)6-11(13)4-8/h7-12,14H,2-6H2,1H3/t7-,8?,9?,10?,11?,12+,13?/m1/s1.
What are the key properties of (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
(1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol has a molecular weight of 224.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3'S)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol is sourced from PubChem (CID 100977130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).