(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C12H18O5 — CID 59901860

IUPAC(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)C2OC(C)(C)OC2C1OC
InChIInChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7?,8?,9?,12-/m0/s1
InChIKeySGPHQZVXARNBLI-YAIDBFCLSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

About (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59901860) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59901860
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)C2OC(C)(C)OC2C1OC
InChIInChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7?,8?,9?,12-/m0/s1
InChIKeySGPHQZVXARNBLI-YAIDBFCLSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
(4R,4aS,7R,7aR)-7-ethoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 57617734
(4R,4aS,7R,7aS)-4-ethenyl-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617748
(4R,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617749
(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57649520
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392617
ethyl (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392629
ethyl (1R,2S,6S,7S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392634
ethyl (1R,2S,6S)-4,4-diethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392638
(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047965
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047977
(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
CID 59071264

Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59901860) is (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is C=C[C@]1(C)OC(=O)C2OC(C)(C)OC2C1OC.
What is the InChIKey of (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is SGPHQZVXARNBLI-YAIDBFCLSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7/h6-9H,1H2,2-5H3/t7?,8?,9?,12-/m0/s1.
What are the key properties of (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59901860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).