(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

C22H30O — CID 6557473

IUPAC(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C
InChIInChI=1S/C22H30O/c1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t19-,20-,21-,22+/m1/s1
InChIKeyWKGNFUTUIDWFSK-YSFYHYPLSA-N
MW310.48 g/mol
LogP6.15
Rot. Bonds3

About (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane (PubChem CID 6557473) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
PubChem CID6557473
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C
InChIInChI=1S/C22H30O/c1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t19-,20-,21-,22+/m1/s1
InChIKeyWKGNFUTUIDWFSK-YSFYHYPLSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane (CID 6557473) is (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane is C=C1CC[C@@H]2C[C@H]1[C@@H](c1ccc(C)cc1)O[C@@]2(C)CC=C(C)C.
What is the InChIKey of (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
The InChIKey is WKGNFUTUIDWFSK-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H30O/c1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane?
(1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane has a molecular weight of 310.48 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 6557473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).