(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C25H30O — CID 10427753

IUPAC(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyYWSKUXLCMXOFHA-SONWIMMPSA-N
MW346.51 g/mol
LogP6.49
Rot. Bonds5

About (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 10427753) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID10427753
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyYWSKUXLCMXOFHA-SONWIMMPSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

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2-[2-[4-(Trifluoromethyl)phenyl]propan-2-yl]-7-oxabicyclo[2.2.1]heptane
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(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane
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Tritylmethyl-ather
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2-[(2R,4R)-2-methoxy-4-methylcyclohexyl]propan-2-ylbenzene
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(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 10427753) is (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YWSKUXLCMXOFHA-SONWIMMPSA-N. The full InChI is InChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m0/s1.
What are the key properties of (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 346.51 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 10427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).