(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one

C19H34O4 — CID 10969455

IUPAC(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one
SMILESC=C[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)CC
InChIInChI=1S/C19H34O4/c1-9-12(3)16(21)14(5)17-19(8,23-18(6,7)22-17)11-13(4)15(20)10-2/h9,12-14,16-17,21H,1,10-11H2,2-8H3/t12-,13+,14-,16+,17+,19+/m0/s1
InChIKeyWFWDMXJSJIAOTP-RTEVUOIBSA-N
MW326.48 g/mol
LogP3.72
Rot. Bonds8

About (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one

(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one (PubChem CID 10969455) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one
PubChem CID10969455
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one
SMILESC=C[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)CC
InChIInChI=1S/C19H34O4/c1-9-12(3)16(21)14(5)17-19(8,23-18(6,7)22-17)11-13(4)15(20)10-2/h9,12-14,16-17,21H,1,10-11H2,2-8H3/t12-,13+,14-,16+,17+,19+/m0/s1
InChIKeyWFWDMXJSJIAOTP-RTEVUOIBSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one with MolForge

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Related Compounds

(3R,7S,8S,9S,10R)-11-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7,8-dihydroxy-2,3,10-trimethyl-9-propan-2-yloxyundec-1-en-5-one
CID 134971556
2-(7-Hydroxy-3-oxo-dodec-1-en-10-yl)-2,4,5-trimethyl-1,3-dioxolane
CID 21507654
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione
CID 59923933
(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
CID 10853734
1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone
CID 11312571
(1S,6S,9R,13R,14S,15S,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 11476907
(1S,6S,9R,13R,14S,15R,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 15976107
7,12,13-Trihydroxy-3,4,5,6,7,9,11,13-octamethyl-14-prop-2-enyl-oxacyclotetradecane-2,10-dione
CID 18338948
1-[(3aS,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]propan-2-one
CID 44126630
(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
CID 72701390
(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one
CID 102174103
(1S,6R,9R,13R,14S,15S,17R,19S)-15-hydroxy-14-(methoxymethoxy)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135756136

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one?
The IUPAC name of (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one (CID 10969455) is (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one.
What is the SMILES notation for (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one?
The canonical SMILES for (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one is C=C[C@H](C)[C@@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)CC.
What is the InChIKey of (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one?
The InChIKey is WFWDMXJSJIAOTP-RTEVUOIBSA-N. The full InChI is InChI=1S/C19H34O4/c1-9-12(3)16(21)14(5)17-19(8,23-18(6,7)22-17)11-13(4)15(20)10-2/h9,12-14,16-17,21H,1,10-11H2,2-8H3/t12-,13+,14-,16+,17+,19+/m0/s1.
What are the key properties of (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one?
(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one has a molecular weight of 326.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one is sourced from PubChem (CID 10969455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).