3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol

C15H24O4 — CID 24991801

IUPAC3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol
SMILESC[C@]1(CCCO)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C15H24O4/c1-14(3-2-4-16)17-15(19-18-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-13,16H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?/m1/s1
InChIKeyBTHKVNZPAVGZPV-DUTNFGBUSA-N
MW268.35 g/mol
LogP2.61
Rot. Bonds3

About 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol

3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol (PubChem CID 24991801) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol
PubChem CID24991801
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol
SMILESC[C@]1(CCCO)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C15H24O4/c1-14(3-2-4-16)17-15(19-18-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-13,16H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?/m1/s1
InChIKeyBTHKVNZPAVGZPV-DUTNFGBUSA-N
XLogP2.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol (CID 24991801) is 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol is C[C@]1(CCCO)OOC2(O1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol?
The InChIKey is BTHKVNZPAVGZPV-DUTNFGBUSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(3-2-4-16)17-15(19-18-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-13,16H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?/m1/s1.
What are the key properties of 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol?
3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol has a molecular weight of 268.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methylspiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propan-1-ol is sourced from PubChem (CID 24991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).