(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one

C16H26O6 — CID 11449843

IUPAC(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCO/C=C\[C@@H]1CC(=O)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2C)[C@H]1OC
InChIInChI=1S/C16H26O6/c1-6-19-8-7-11-9-12(17)20-15(14(11)18-5)13-10(2)21-16(3,4)22-13/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7-/t10-,11-,13+,14+,15+/m1/s1
InChIKeyZVAFAOHGZPDLPK-MQMSOSBFSA-N
MW314.38 g/mol
LogP2.02
Rot. Bonds5

About (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one

(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one (PubChem CID 11449843) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
PubChem CID11449843
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCO/C=C\[C@@H]1CC(=O)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2C)[C@H]1OC
InChIInChI=1S/C16H26O6/c1-6-19-8-7-11-9-12(17)20-15(14(11)18-5)13-10(2)21-16(3,4)22-13/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7-/t10-,11-,13+,14+,15+/m1/s1
InChIKeyZVAFAOHGZPDLPK-MQMSOSBFSA-N
XLogP2.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134866361
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
Methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-prop-2-enyloxane-2-carboxylate
CID 170616028
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-ethenyldecanoate
CID 172475765
methyl (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-prop-2-enyloxane-2-carboxylate
CID 176889491
methyl (2S,6R)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-prop-2-enyloxane-2-carboxylate
CID 176889578
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
CID 10612888
(4R,5S,6R)-4-(3,3-dibromoprop-2-enyl)-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
CID 11224508
ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 14464189
methyl (3S)-3-[(4R,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 25241828
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The IUPAC name of (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one (CID 11449843) is (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one.
What is the SMILES notation for (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The canonical SMILES for (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one is CCO/C=C\[C@@H]1CC(=O)O[C@@H]([C@H]2OC(C)(C)O[C@@H]2C)[C@H]1OC.
What is the InChIKey of (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The InChIKey is ZVAFAOHGZPDLPK-MQMSOSBFSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-19-8-7-11-9-12(17)20-15(14(11)18-5)13-10(2)21-16(3,4)22-13/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7-/t10-,11-,13+,14+,15+/m1/s1.
What are the key properties of (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one?
(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one has a molecular weight of 314.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one is sourced from PubChem (CID 11449843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).