(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

C20H26O6 — CID 67798629

IUPAC(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC[C@@]1(C(O)c2ccccc2)O[C@]2(CCCCO2)[C@@]2(CCCCO2)OC1=O
InChIInChI=1S/C20H26O6/c1-18(16(21)15-9-3-2-4-10-15)17(22)25-19(11-5-7-13-23-19)20(26-18)12-6-8-14-24-20/h2-4,9-10,16,21H,5-8,11-14H2,1H3/t16?,18-,19+,20+/m0/s1
InChIKeyACNUASFNWRPCFR-PKEJDKSOSA-N
MW362.42 g/mol
LogP2.85
Rot. Bonds2

About (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one

(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (PubChem CID 67798629) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.

Molecular Properties

Compound Name(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
PubChem CID67798629
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
SMILESC[C@@]1(C(O)c2ccccc2)O[C@]2(CCCCO2)[C@@]2(CCCCO2)OC1=O
InChIInChI=1S/C20H26O6/c1-18(16(21)15-9-3-2-4-10-15)17(22)25-19(11-5-7-13-23-19)20(26-18)12-6-8-14-24-20/h2-4,9-10,16,21H,5-8,11-14H2,1H3/t16?,18-,19+,20+/m0/s1
InChIKeyACNUASFNWRPCFR-PKEJDKSOSA-N
XLogP2.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The IUPAC name of (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one (CID 67798629) is (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one.
What is the SMILES notation for (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The canonical SMILES for (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is C[C@@]1(C(O)c2ccccc2)O[C@]2(CCCCO2)[C@@]2(CCCCO2)OC1=O.
What is the InChIKey of (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
The InChIKey is ACNUASFNWRPCFR-PKEJDKSOSA-N. The full InChI is InChI=1S/C20H26O6/c1-18(16(21)15-9-3-2-4-10-15)17(22)25-19(11-5-7-13-23-19)20(26-18)12-6-8-14-24-20/h2-4,9-10,16,21H,5-8,11-14H2,1H3/t16?,18-,19+,20+/m0/s1.
What are the key properties of (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one?
(6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one has a molecular weight of 362.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,14S)-14-[hydroxy(phenyl)methyl]-14-methyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one is sourced from PubChem (CID 67798629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).