3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one

C31H38O4 — CID 142982117

IUPAC3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one
SMILESCc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4O)cc3)OCCCO1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C31H38O4/c1-20-18-24-25(30(4,5)15-14-29(24,2)3)19-23(20)31(34-16-7-17-35-31)22-12-10-21(11-13-22)28-26(32)8-6-9-27(28)33/h10-15,18-19,26,28,32H,6-9,16-17H2,1-5H3
InChIKeyUTIPRURTLHNYPY-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.96
Rot. Bonds3

About 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one

3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one (PubChem CID 142982117) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one
PubChem CID142982117
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one
SMILESCc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4O)cc3)OCCCO1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C31H38O4/c1-20-18-24-25(30(4,5)15-14-29(24,2)3)19-23(20)31(34-16-7-17-35-31)22-12-10-21(11-13-22)28-26(32)8-6-9-27(28)33/h10-15,18-19,26,28,32H,6-9,16-17H2,1-5H3
InChIKeyUTIPRURTLHNYPY-UHFFFAOYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one?
The IUPAC name of 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one (CID 142982117) is 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one is Cc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4O)cc3)OCCCO1)C(C)(C)C=CC2(C)C.
What is the InChIKey of 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one?
The InChIKey is UTIPRURTLHNYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-20-18-24-25(30(4,5)15-14-29(24,2)3)19-23(20)31(34-16-7-17-35-31)22-12-10-21(11-13-22)28-26(32)8-6-9-27(28)33/h10-15,18-19,26,28,32H,6-9,16-17H2,1-5H3.
What are the key properties of 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one?
3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one has a molecular weight of 474.64 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxan-2-yl]phenyl]cyclohexan-1-one is sourced from PubChem (CID 142982117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).