(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]

C19H24O3 — CID 45269383

IUPAC(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]
SMILESc1ccc([C@H]2CCOC3(OO2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C19H24O3/c1-2-4-15(5-3-1)18-6-7-20-19(22-21-18)16-9-13-8-14(11-16)12-17(19)10-13/h1-5,13-14,16-18H,6-12H2/t13?,14?,16?,17?,18-,19?/m1/s1
InChIKeyYFRKDIGAENYLML-XQPWLTOXSA-N
MW300.40 g/mol
LogP4.25
Rot. Bonds1

About (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]

(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane] (PubChem CID 45269383) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane].

Molecular Properties

Compound Name(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]
PubChem CID45269383
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]
SMILESc1ccc([C@H]2CCOC3(OO2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C19H24O3/c1-2-4-15(5-3-1)18-6-7-20-19(22-21-18)16-9-13-8-14(11-16)12-17(19)10-13/h1-5,13-14,16-18H,6-12H2/t13?,14?,16?,17?,18-,19?/m1/s1
InChIKeyYFRKDIGAENYLML-XQPWLTOXSA-N
XLogP4.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
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 (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The IUPAC name of (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane] (CID 45269383) is (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane].
What is the SMILES notation for (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The canonical SMILES for (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane] is c1ccc([C@H]2CCOC3(OO2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The InChIKey is YFRKDIGAENYLML-XQPWLTOXSA-N. The full InChI is InChI=1S/C19H24O3/c1-2-4-15(5-3-1)18-6-7-20-19(22-21-18)16-9-13-8-14(11-16)12-17(19)10-13/h1-5,13-14,16-18H,6-12H2/t13?,14?,16?,17?,18-,19?/m1/s1.
What are the key properties of (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane]?
(7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane] has a molecular weight of 300.40 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-phenylspiro[1,2,4-trioxepane-3,2'-adamantane] is sourced from PubChem (CID 45269383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).