(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane

C20H20O2 — CID 12038227

IUPAC(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESCc1ccc([C@@]23CC[C@]4(c5ccc(C)cc5)O[C@@H]4[C@@H]2O3)cc1
InChIInChI=1S/C20H20O2/c1-13-3-7-15(8-4-13)19-11-12-20(18(22-20)17(19)21-19)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19-,20+
InChIKeyDWEQWQLJJHRUAD-FGYAAKKASA-N
MW292.38 g/mol
LogP3.99
Rot. Bonds2

About (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane

(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane (PubChem CID 12038227) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
PubChem CID12038227
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESCc1ccc([C@@]23CC[C@]4(c5ccc(C)cc5)O[C@@H]4[C@@H]2O3)cc1
InChIInChI=1S/C20H20O2/c1-13-3-7-15(8-4-13)19-11-12-20(18(22-20)17(19)21-19)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19-,20+
InChIKeyDWEQWQLJJHRUAD-FGYAAKKASA-N
XLogP3.99
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The IUPAC name of (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane (CID 12038227) is (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The canonical SMILES for (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane is Cc1ccc([C@@]23CC[C@]4(c5ccc(C)cc5)O[C@@H]4[C@@H]2O3)cc1.
What is the InChIKey of (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The InChIKey is DWEQWQLJJHRUAD-FGYAAKKASA-N. The full InChI is InChI=1S/C20H20O2/c1-13-3-7-15(8-4-13)19-11-12-20(18(22-20)17(19)21-19)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18+,19-,20+.
What are the key properties of (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane has a molecular weight of 292.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 12038227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).