(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one

C29H56O5 — CID 134863606

IUPAC(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
SMILESCOC1(C)O[C@H](CCCCCCCCCCCCCCCCCCC(C)C)C(=O)O[C@]1(C)OC
InChIInChI=1S/C29H56O5/c1-25(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-27(30)34-29(4,32-6)28(3,31-5)33-26/h25-26H,7-24H2,1-6H3/t26-,28?,29+/m1/s1
InChIKeyFPOFDFORXNJEAJ-CLYCCHKQSA-N
MW484.76 g/mol
LogP8.33
Rot. Bonds21

About (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one

(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one (PubChem CID 134863606) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
PubChem CID134863606
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
SMILESCOC1(C)O[C@H](CCCCCCCCCCCCCCCCCCC(C)C)C(=O)O[C@]1(C)OC
InChIInChI=1S/C29H56O5/c1-25(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-27(30)34-29(4,32-6)28(3,31-5)33-26/h25-26H,7-24H2,1-6H3/t26-,28?,29+/m1/s1
InChIKeyFPOFDFORXNJEAJ-CLYCCHKQSA-N
XLogP8.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
CID 74956738
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid
CID 162028248
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
12-methyltridecanal
CID 146297718
18-methylnonadecanal
CID 22123977
22-methyltricosanal
CID 86049143
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11363508
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one?
The IUPAC name of (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one (CID 134863606) is (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one.
What is the SMILES notation for (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one?
The canonical SMILES for (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one is COC1(C)O[C@H](CCCCCCCCCCCCCCCCCCC(C)C)C(=O)O[C@]1(C)OC.
What is the InChIKey of (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one?
The InChIKey is FPOFDFORXNJEAJ-CLYCCHKQSA-N. The full InChI is InChI=1S/C29H56O5/c1-25(2)23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-27(30)34-29(4,32-6)28(3,31-5)33-26/h25-26H,7-24H2,1-6H3/t26-,28?,29+/m1/s1.
What are the key properties of (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one?
(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one has a molecular weight of 484.76 g/mol, XLogP of 8.33, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one is sourced from PubChem (CID 134863606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).