(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene

C38H60O2 — CID 162285363

IUPAC(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
SMILESC=C(C)C1=CC=C(C)CC1.CC1CCC(C(C)C)CC1.Cc1ccccc1COC1C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C18H26O2.C10H20.C10H14/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;2*1-8(2)10-6-4-9(3)5-7-10/h5-8,13,16H,9-12H2,1-4H3;8-10H,4-7H2,1-3H3;4,6H,1,5,7H2,2-3H3/t16?,17-,18+;;/m1../s1
InChIKeyJPDRGHVSIJDVIV-PGMYFHIKSA-N
MW548.90 g/mol
LogP10.95
Rot. Bonds6

About (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene

(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene (PubChem CID 162285363) has the molecular formula C38H60O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
PubChem CID162285363
Molecular FormulaC38H60O2
Molecular Weight548.90 g/mol
Exact Mass548.46
IUPAC Name(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
SMILESC=C(C)C1=CC=C(C)CC1.CC1CCC(C(C)C)CC1.Cc1ccccc1COC1C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C18H26O2.C10H20.C10H14/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;2*1-8(2)10-6-4-9(3)5-7-10/h5-8,13,16H,9-12H2,1-4H3;8-10H,4-7H2,1-3H3;4,6H,1,5,7H2,2-3H3/t16?,17-,18+;;/m1../s1
InChIKeyJPDRGHVSIJDVIV-PGMYFHIKSA-N
XLogP10.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene?
The IUPAC name of (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene (CID 162285363) is (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene?
The canonical SMILES for (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene is C=C(C)C1=CC=C(C)CC1.CC1CCC(C(C)C)CC1.Cc1ccccc1COC1C[C@]2(C(C)C)CC[C@@]1(C)O2.
What is the InChIKey of (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene?
The InChIKey is JPDRGHVSIJDVIV-PGMYFHIKSA-N. The full InChI is InChI=1S/C18H26O2.C10H20.C10H14/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3;2*1-8(2)10-6-4-9(3)5-7-10/h5-8,13,16H,9-12H2,1-4H3;8-10H,4-7H2,1-3H3;4,6H,1,5,7H2,2-3H3/t16?,17-,18+;;/m1../s1.
What are the key properties of (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene?
(1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene has a molecular weight of 548.90 g/mol, XLogP of 10.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane;1-methyl-4-propan-2-ylcyclohexane;1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 162285363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).