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

C13H20O3 — CID 15400902

IUPAC(1S)-1-[(3'R)-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?/m0/s1
InChIKeyRZJDGJXXINEQKN-MYWFBKETSA-N
MW224.30 g/mol
LogP1.89
Rot. Bonds1

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

(1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol (PubChem CID 15400902) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol
PubChem CID15400902
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S)-1-[(3'R)-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?/m0/s1
InChIKeyRZJDGJXXINEQKN-MYWFBKETSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The IUPAC name of (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol (CID 15400902) is (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The canonical SMILES for (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol is C[C@H](O)[C@H]1OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
The InChIKey is RZJDGJXXINEQKN-MYWFBKETSA-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?/m0/s1.
What are the key properties of (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol?
(1S)-1-[(3'R)-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 (1S)-1-[(3'R)-spiro[adamantane-2,4'-dioxetane]-3'-yl]ethanol is sourced from PubChem (CID 15400902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).