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

C60H99NO3 — CID 158856113

IUPACethane;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
SMILESC.CC.CC.CC.CC.NCCc1ccccc1.O=CC[C@@]1(c2ccccc2)CCOC2(CCCC2)C1.[H][H].[H][H].c1ccc(CCCCC[C@@]2(c3ccccc3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C26H34O.C17H22O2.C8H11N.4C2H6.CH4.2H2/c1-4-12-23(13-5-1)14-6-3-9-17-25(24-15-7-2-8-16-24)20-21-27-26(22-25)18-10-11-19-26;18-12-10-16(15-6-2-1-3-7-15)11-13-19-17(14-16)8-4-5-9-17;9-7-6-8-4-2-1-3-5-8;4*1-2;;;/h1-2,4-5,7-8,12-13,15-16H,3,6,9-11,14,17-22H2;1-3,6-7,12H,4-5,8-11,13-14H2;1-5H,6-7,9H2;4*1-2H3;1H4;2*1H/t25-;16-;;;;;;;;/m11......../s1
InChIKeyJABLUJMHCTYCLS-WFIGHILBSA-N
MW882.46 g/mol
LogP16.91
Rot. Bonds12

About 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

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 (PubChem CID 158856113) has the molecular formula C60H99NO3 and a molecular weight of 882.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID158856113
Molecular FormulaC60H99NO3
Molecular Weight882.46 g/mol
Exact Mass881.76
IUPAC Nameethane;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
SMILESC.CC.CC.CC.CC.NCCc1ccccc1.O=CC[C@@]1(c2ccccc2)CCOC2(CCCC2)C1.[H][H].[H][H].c1ccc(CCCCC[C@@]2(c3ccccc3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C26H34O.C17H22O2.C8H11N.4C2H6.CH4.2H2/c1-4-12-23(13-5-1)14-6-3-9-17-25(24-15-7-2-8-16-24)20-21-27-26(22-25)18-10-11-19-26;18-12-10-16(15-6-2-1-3-7-15)11-13-19-17(14-16)8-4-5-9-17;9-7-6-8-4-2-1-3-5-8;4*1-2;;;/h1-2,4-5,7-8,12-13,15-16H,3,6,9-11,14,17-22H2;1-3,6-7,12H,4-5,8-11,13-14H2;1-5H,6-7,9H2;4*1-2H3;1H4;2*1H/t25-;16-;;;;;;;;/m11......../s1
InChIKeyJABLUJMHCTYCLS-WFIGHILBSA-N
XLogP16.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.46
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC.CC.CC.CC.NCCc1ccccc1.O=CC[C@@]1(c2ccccc2)CCOC2(CCCC2)C1.[H][H].[H][H].c1ccc(CCCCC[C@@]2(c3ccccc3)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is JABLUJMHCTYCLS-WFIGHILBSA-N. The full InChI is InChI=1S/C26H34O.C17H22O2.C8H11N.4C2H6.CH4.2H2/c1-4-12-23(13-5-1)14-6-3-9-17-25(24-15-7-2-8-16-24)20-21-27-26(22-25)18-10-11-19-26;18-12-10-16(15-6-2-1-3-7-15)11-13-19-17(14-16)8-4-5-9-17;9-7-6-8-4-2-1-3-5-8;4*1-2;;;/h1-2,4-5,7-8,12-13,15-16H,3,6,9-11,14,17-22H2;1-3,6-7,12H,4-5,8-11,13-14H2;1-5H,6-7,9H2;4*1-2H3;1H4;2*1H/t25-;16-;;;;;;;;/m11......../s1.
What are the key properties of 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?
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 has a molecular weight of 882.46 g/mol, XLogP of 16.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158856113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).