(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one

C22H36O4 — CID 142001538

IUPAC(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one
SMILESC[C@@H](CCCOCc1ccccc1)C(O)[C@@H](C)C(=O)C(C)(C)CCCO
InChIInChI=1S/C22H36O4/c1-17(10-8-15-26-16-19-11-6-5-7-12-19)20(24)18(2)21(25)22(3,4)13-9-14-23/h5-7,11-12,17-18,20,23-24H,8-10,13-16H2,1-4H3/t17-,18+,20?/m0/s1
InChIKeyDTYQACRPYODFOA-IVAAQHKWSA-N
MW364.53 g/mol
LogP3.98
Rot. Bonds13

About (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one

(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one (PubChem CID 142001538) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one.

Molecular Properties

Compound Name(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one
PubChem CID142001538
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one
SMILESC[C@@H](CCCOCc1ccccc1)C(O)[C@@H](C)C(=O)C(C)(C)CCCO
InChIInChI=1S/C22H36O4/c1-17(10-8-15-26-16-19-11-6-5-7-12-19)20(24)18(2)21(25)22(3,4)13-9-14-23/h5-7,11-12,17-18,20,23-24H,8-10,13-16H2,1-4H3/t17-,18+,20?/m0/s1
InChIKeyDTYQACRPYODFOA-IVAAQHKWSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
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3-methyl-6-phenylmethoxyhexan-2-one
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CID 135012446
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
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CID 11106627

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one?
The IUPAC name of (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one (CID 142001538) is (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one.
What is the SMILES notation for (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one?
The canonical SMILES for (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one is C[C@@H](CCCOCc1ccccc1)C(O)[C@@H](C)C(=O)C(C)(C)CCCO.
What is the InChIKey of (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one?
The InChIKey is DTYQACRPYODFOA-IVAAQHKWSA-N. The full InChI is InChI=1S/C22H36O4/c1-17(10-8-15-26-16-19-11-6-5-7-12-19)20(24)18(2)21(25)22(3,4)13-9-14-23/h5-7,11-12,17-18,20,23-24H,8-10,13-16H2,1-4H3/t17-,18+,20?/m0/s1.
What are the key properties of (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one?
(6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one has a molecular weight of 364.53 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-1,7-dihydroxy-4,4,6,8-tetramethyl-11-phenylmethoxyundecan-5-one is sourced from PubChem (CID 142001538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).