methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

C19H28O8 — CID 11728713

IUPACmethyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC=CCO[C@@H]([C@@H]1O/C(=C/C(=O)OC)[C@@H]2OC(C)(C)O[C@H]12)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H28O8/c1-7-8-22-14(12-10-23-18(2,3)25-12)16-17-15(26-19(4,5)27-17)11(24-16)9-13(20)21-6/h7,9,12,14-17H,1,8,10H2,2-6H3/b11-9+/t12-,14-,15+,16+,17+/m1/s1
InChIKeyXLRIUXXEYQVVPN-FYEOQUSHSA-N
MW384.43 g/mol
LogP1.68
Rot. Bonds6

About methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (PubChem CID 11728713) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
PubChem CID11728713
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Namemethyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC=CCO[C@@H]([C@@H]1O/C(=C/C(=O)OC)[C@@H]2OC(C)(C)O[C@H]12)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H28O8/c1-7-8-22-14(12-10-23-18(2,3)25-12)16-17-15(26-19(4,5)27-17)11(24-16)9-13(20)21-6/h7,9,12,14-17H,1,8,10H2,2-6H3/b11-9+/t12-,14-,15+,16+,17+/m1/s1
InChIKeyXLRIUXXEYQVVPN-FYEOQUSHSA-N
XLogP1.68
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (CID 11728713) is methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is C=CCO[C@@H]([C@@H]1O/C(=C/C(=O)OC)[C@@H]2OC(C)(C)O[C@H]12)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The InChIKey is XLRIUXXEYQVVPN-FYEOQUSHSA-N. The full InChI is InChI=1S/C19H28O8/c1-7-8-22-14(12-10-23-18(2,3)25-12)16-17-15(26-19(4,5)27-17)11(24-16)9-13(20)21-6/h7,9,12,14-17H,1,8,10H2,2-6H3/b11-9+/t12-,14-,15+,16+,17+/m1/s1.
What are the key properties of methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate has a molecular weight of 384.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is sourced from PubChem (CID 11728713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).