(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one

C17H26O7 — CID 11046128

IUPAC(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)CC1(C(C)C)OCCO1
InChIInChI=1S/C17H26O7/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/h6,12H,1,7-11H2,2-5H3/t15-,17-/m0/s1
InChIKeyBOKHRGSQANTQHT-RDJZCZTQSA-N
MW342.39 g/mol
LogP1.45
Rot. Bonds8

About (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one

(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one (PubChem CID 11046128) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
PubChem CID11046128
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)CC1(C(C)C)OCCO1
InChIInChI=1S/C17H26O7/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/h6,12H,1,7-11H2,2-5H3/t15-,17-/m0/s1
InChIKeyBOKHRGSQANTQHT-RDJZCZTQSA-N
XLogP1.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
CID 90756803
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
CID 123946415
(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
CID 10039513
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10084477
(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
(4R,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
CID 10356509
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10378416
[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
CID 10380791
[(2R,3R)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
CID 10448205
(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
ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10733866

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one?
The IUPAC name of (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one (CID 11046128) is (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one is C=C[C@@]1(C)COC(=O)[C@@]1(OCOC)C(=O)CC1(C(C)C)OCCO1.
What is the InChIKey of (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one?
The InChIKey is BOKHRGSQANTQHT-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26O7/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/h6,12H,1,7-11H2,2-5H3/t15-,17-/m0/s1.
What are the key properties of (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one?
(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one has a molecular weight of 342.39 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one is sourced from PubChem (CID 11046128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).