(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one

C20H36O4 — CID 10914782

IUPAC(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
SMILESC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C20H36O4/c1-8-9-10-11-14(2)17(21)15(3)18(22)19(4,5)16-12-13-23-20(6,7)24-16/h8,14-17,21H,1,9-13H2,2-7H3/t14-,15+,16-,17-/m0/s1
InChIKeySERRAVGJLNKDMA-YVSFHVDLSA-N
MW340.50 g/mol
LogP4.11
Rot. Bonds9

About (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one

(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one (PubChem CID 10914782) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one.

Molecular Properties

Compound Name(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
PubChem CID10914782
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
SMILESC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C20H36O4/c1-8-9-10-11-14(2)17(21)15(3)18(22)19(4,5)16-12-13-23-20(6,7)24-16/h8,14-17,21H,1,9-13H2,2-7H3/t14-,15+,16-,17-/m0/s1
InChIKeySERRAVGJLNKDMA-YVSFHVDLSA-N
XLogP4.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol
CID 67546637
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966988
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 54227088
(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
CID 58443513
ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
CID 121003845
13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-14-fluoro-5-hydroxy-2,6,10-trimethyl-15-(2-methyl-1,3-oxazol-4-yl)-4-prop-2-ynylpentadeca-10,14-dien-3-one
CID 142652910
(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
CID 90824651
11-[3-(1-amino-2-oxopropyl)-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanal
CID 88941991
(4S)-2,2-dimethyl-4-(2-methylbutan-2-yl)-1,3-dioxane
CID 141061915
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile
CID 22723505
(2S,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylpent-4-en-2-ol
CID 101165465
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one?
The IUPAC name of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one (CID 10914782) is (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one.
What is the SMILES notation for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one?
The canonical SMILES for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one is C=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one?
The InChIKey is SERRAVGJLNKDMA-YVSFHVDLSA-N. The full InChI is InChI=1S/C20H36O4/c1-8-9-10-11-14(2)17(21)15(3)18(22)19(4,5)16-12-13-23-20(6,7)24-16/h8,14-17,21H,1,9-13H2,2-7H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one?
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one has a molecular weight of 340.50 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one is sourced from PubChem (CID 10914782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).