(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol

C24H40O10 — CID 158298093

IUPAC(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5.C12H22O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7;1-6-12(4,14)10(15-5)9-8(7-13)16-11(2,3)17-9/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8+,9+,12-;8-,9-,10+,12-/m00/s1
InChIKeyGMDSDYVAVQEUCY-QBQLEHKNSA-N
MW488.57 g/mol
LogP1.47
Rot. Bonds7

About (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol

(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol (PubChem CID 158298093) has the molecular formula C24H40O10 and a molecular weight of 488.57 g/mol. Its IUPAC name is (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol
PubChem CID158298093
Molecular FormulaC24H40O10
Molecular Weight488.57 g/mol
Exact Mass488.26
IUPAC Name(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H18O5.C12H22O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7;1-6-12(4,14)10(15-5)9-8(7-13)16-11(2,3)17-9/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8+,9+,12-;8-,9-,10+,12-/m00/s1
InChIKeyGMDSDYVAVQEUCY-QBQLEHKNSA-N
XLogP1.47
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol?
The IUPAC name of (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol (CID 158298093) is (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol.
What is the SMILES notation for (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol?
The canonical SMILES for (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol is C=C[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol?
The InChIKey is GMDSDYVAVQEUCY-QBQLEHKNSA-N. The full InChI is InChI=1S/C12H18O5.C12H22O5/c1-6-12(4)9(14-5)7-8(10(13)17-12)16-11(2,3)15-7;1-6-12(4,14)10(15-5)9-8(7-13)16-11(2,3)17-9/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8+,9+,12-;8-,9-,10+,12-/m00/s1.
What are the key properties of (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol?
(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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol has a molecular weight of 488.57 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol is sourced from PubChem (CID 158298093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).