(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one

C17H28O7 — CID 10969984

IUPAC(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)C1(OCOC)C(O)CC1(C(C)C)OCCO1
InChIInChI=1S/C17H28O7/c1-6-15(4)10-21-14(19)17(15,24-11-20-5)13(18)9-16(12(2)3)22-7-8-23-16/h6,12-13,18H,1,7-11H2,2-5H3/t13?,15-,17?/m0/s1
InChIKeyUBPXKCKZHZNCQQ-GULBITTBSA-N
MW344.40 g/mol
LogP1.24
Rot. Bonds8

About (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one

(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one (PubChem CID 10969984) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
PubChem CID10969984
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)C1(OCOC)C(O)CC1(C(C)C)OCCO1
InChIInChI=1S/C17H28O7/c1-6-15(4)10-21-14(19)17(15,24-11-20-5)13(18)9-16(12(2)3)22-7-8-23-16/h6,12-13,18H,1,7-11H2,2-5H3/t13?,15-,17?/m0/s1
InChIKeyUBPXKCKZHZNCQQ-GULBITTBSA-N
XLogP1.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-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

Purpurolide E
CID 170989021
3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 89194671
8-[(1S)-1-[(2S)-2-carboxy-3-methyloxolan-3-yl]-2-methylpropyl]-3-methylidene-2,7-dioxaspiro[3.4]octane-1-carboxylic acid
CID 89222820
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
CID 157714738
(2E,5R)-2-[1-[(1R,2R)-1-carboxy-3-carboxyoxy-1,3-dihydroxypropan-2-yl]oxyethylidene]-5-[2-[(3R)-2-[(2S)-3-carboxy-1,2,3-trihydroxypropyl]-2,3-dihydrofuran-3-yl]propan-2-yloxy]-6-hydroxy-1,3-dioxane-4-carboxylic acid
CID 173684825
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 10333323
(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one
CID 10523961
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The IUPAC name of (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one (CID 10969984) is (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one.
What is the SMILES notation for (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The canonical SMILES for (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one is C=C[C@@]1(C)COC(=O)C1(OCOC)C(O)CC1(C(C)C)OCCO1.
What is the InChIKey of (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
The InChIKey is UBPXKCKZHZNCQQ-GULBITTBSA-N. The full InChI is InChI=1S/C17H28O7/c1-6-15(4)10-21-14(19)17(15,24-11-20-5)13(18)9-16(12(2)3)22-7-8-23-16/h6,12-13,18H,1,7-11H2,2-5H3/t13?,15-,17?/m0/s1.
What are the key properties of (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one?
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one has a molecular weight of 344.40 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one is sourced from PubChem (CID 10969984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).