(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

C28H32O5 — CID 71527348

IUPAC(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(OC)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(OC)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C28H32O5/c1-17(20-4-8-24(29-2)9-5-20)26-27(21-6-10-25(30-3)11-7-21)31-28(33-32-26)22-13-18-12-19(15-22)16-23(28)14-18/h4-11,18-19,22-23,26-27H,1,12-16H2,2-3H3/t18?,19?,22?,23?,26-,27-,28?/m1/s1
InChIKeyCKXMJCZXQAASLI-JTGLQJLHSA-N
MW448.56 g/mol
LogP5.96
Rot. Bonds5

About (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]

(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 71527348) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID71527348
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESC=C(c1ccc(OC)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(OC)cc1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C28H32O5/c1-17(20-4-8-24(29-2)9-5-20)26-27(21-6-10-25(30-3)11-7-21)31-28(33-32-26)22-13-18-12-19(15-22)16-23(28)14-18/h4-11,18-19,22-23,26-27H,1,12-16H2,2-3H3/t18?,19?,22?,23?,26-,27-,28?/m1/s1
InChIKeyCKXMJCZXQAASLI-JTGLQJLHSA-N
XLogP5.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] (CID 71527348) is (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is C=C(c1ccc(OC)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(OC)cc1)C1CC3CC(C1)CC2C3.
What is the InChIKey of (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is CKXMJCZXQAASLI-JTGLQJLHSA-N. The full InChI is InChI=1S/C28H32O5/c1-17(20-4-8-24(29-2)9-5-20)26-27(21-6-10-25(30-3)11-7-21)31-28(33-32-26)22-13-18-12-19(15-22)16-23(28)14-18/h4-11,18-19,22-23,26-27H,1,12-16H2,2-3H3/t18?,19?,22?,23?,26-,27-,28?/m1/s1.
What are the key properties of (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]?
(5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 448.56 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(4-methoxyphenyl)-6-[1-(4-methoxyphenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 71527348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).