(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane

C27H36O — CID 148707004

IUPAC(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane
SMILESCc1cccc(CCCC[C@@]2(c3cccc(C)c3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C27H36O/c1-22-9-7-12-24(19-22)11-3-4-14-26(25-13-8-10-23(2)20-25)17-18-28-27(21-26)15-5-6-16-27/h7-10,12-13,19-20H,3-6,11,14-18,21H2,1-2H3/t26-/m1/s1
InChIKeyNWMCYCYLJMKQKP-AREMUKBSSA-N
MW376.58 g/mol
LogP7.08
Rot. Bonds6

About (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane

(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane (PubChem CID 148707004) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane
PubChem CID148707004
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane
SMILESCc1cccc(CCCC[C@@]2(c3cccc(C)c3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C27H36O/c1-22-9-7-12-24(19-22)11-3-4-14-26(25-13-8-10-23(2)20-25)17-18-28-27(21-26)15-5-6-16-27/h7-10,12-13,19-20H,3-6,11,14-18,21H2,1-2H3/t26-/m1/s1
InChIKeyNWMCYCYLJMKQKP-AREMUKBSSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476200
3-[(9R)-9-[4-(3,5-difluorophenyl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 152845963
ethane;methane;molecular hydrogen;2-phenylethanamine;2-[(9R)-9-phenyl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde;(9R)-9-phenyl-9-(5-phenylpentyl)-6-oxaspiro[4.5]decane
CID 158856113
2-methoxy-3-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
CID 148726514
2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-3-carbonitrile
CID 147809740
2-[(9R)-9-(3-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 140624928
3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 159040015
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-methyl-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyrazine
CID 147911027
3-(1,1-difluoroethyl)-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine
CID 161027623
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 147699072

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane?
The IUPAC name of (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane (CID 148707004) is (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane.
What is the SMILES notation for (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane?
The canonical SMILES for (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane is Cc1cccc(CCCC[C@@]2(c3cccc(C)c3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane?
The InChIKey is NWMCYCYLJMKQKP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H36O/c1-22-9-7-12-24(19-22)11-3-4-14-26(25-13-8-10-23(2)20-25)17-18-28-27(21-26)15-5-6-16-27/h7-10,12-13,19-20H,3-6,11,14-18,21H2,1-2H3/t26-/m1/s1.
What are the key properties of (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane?
(9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane has a molecular weight of 376.58 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-methylphenyl)-9-[4-(3-methylphenyl)butyl]-6-oxaspiro[4.5]decane is sourced from PubChem (CID 148707004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).