2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one

C27H42O2 — CID 135069687

IUPAC2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one
SMILESCC(C)=CCC1=C2OC(C)(C)[C@@H]3CCC(C)(C(CC=C(C)C)C1)C23C(=O)C(C)C
InChIInChI=1S/C27H42O2/c1-17(2)10-12-20-16-21(13-11-18(3)4)26(9)15-14-22-25(7,8)29-24(20)27(22,26)23(28)19(5)6/h10-11,19,21-22H,12-16H2,1-9H3/t21?,22-,26?,27?/m0/s1
InChIKeyUJIXWOQJGHMDIJ-MBEKNSETSA-N
MW398.63 g/mol
LogP7.41
Rot. Bonds6

About 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one

2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one (PubChem CID 135069687) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one
PubChem CID135069687
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one
SMILESCC(C)=CCC1=C2OC(C)(C)[C@@H]3CCC(C)(C(CC=C(C)C)C1)C23C(=O)C(C)C
InChIInChI=1S/C27H42O2/c1-17(2)10-12-20-16-21(13-11-18(3)4)26(9)15-14-22-25(7,8)29-24(20)27(22,26)23(28)19(5)6/h10-11,19,21-22H,12-16H2,1-9H3/t21?,22-,26?,27?/m0/s1
InChIKeyUJIXWOQJGHMDIJ-MBEKNSETSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one (CID 135069687) is 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one is CC(C)=CCC1=C2OC(C)(C)[C@@H]3CCC(C)(C(CC=C(C)C)C1)C23C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one?
The InChIKey is UJIXWOQJGHMDIJ-MBEKNSETSA-N. The full InChI is InChI=1S/C27H42O2/c1-17(2)10-12-20-16-21(13-11-18(3)4)26(9)15-14-22-25(7,8)29-24(20)27(22,26)23(28)19(5)6/h10-11,19,21-22H,12-16H2,1-9H3/t21?,22-,26?,27?/m0/s1.
What are the key properties of 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one?
2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one has a molecular weight of 398.63 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4R)-3,3,7-trimethyl-8,10-bis(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one is sourced from PubChem (CID 135069687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).