(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C20H26O4 — CID 101139758

IUPAC(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CC(=C)C)OCc1ccccc1
InChIInChI=1S/C20H26O4/c1-6-16-20(12-14(2)3,21-13-15-10-8-7-9-11-15)17-18(22-16)24-19(4,5)23-17/h6-11,16-18H,1-2,12-13H2,3-5H3/t16-,17+,18-,20+/m1/s1
InChIKeyBQVYLDRWRDSATA-RMJJICAUSA-N
MW330.42 g/mol
LogP3.97
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 101139758) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID101139758
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CC(=C)C)OCc1ccccc1
InChIInChI=1S/C20H26O4/c1-6-16-20(12-14(2)3,21-13-15-10-8-7-9-11-15)17-18(22-16)24-19(4,5)23-17/h6-11,16-18H,1-2,12-13H2,3-5H3/t16-,17+,18-,20+/m1/s1
InChIKeyBQVYLDRWRDSATA-RMJJICAUSA-N
XLogP3.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122
(1R,9R,10R,14R)-6-ethenyl-12,12-dimethyl-9-phenylmethoxy-11,13,15-trioxatetracyclo[7.6.0.02,7.010,14]pentadec-3-ene
CID 11025012
6-ethenyl-2,2-dimethyl-5-(1-phenylmethoxybut-3-enyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 123301187
(3aR,4aR,5R,8aR,8bR)-2,2-dimethyl-8a-phenylmethoxy-4a,5,6,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 102281391
(1R)-1-[(3aR,5R,6R,6aR)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 10904996
(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11191557
4-[(3aR,5R,6R,6aR)-2,2,6-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-propan-2-yloxolane-2,4-diol
CID 10525513
(1S,3R,5R,7R,8Z,11S,12R,16R)-5-ethenyl-14,14-dimethyl-11-phenylmethoxy-13,15,17-trioxatetracyclo[9.6.0.03,7.012,16]heptadec-8-en-2-one
CID 25259331
2,2-dimethyl-5-phenylmethoxy-4a,5,6,7,8,8b-hexahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-7,8a-diol
CID 123148707

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 101139758) is (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CC(=C)C)OCc1ccccc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is BQVYLDRWRDSATA-RMJJICAUSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-16-20(12-14(2)3,21-13-15-10-8-7-9-11-15)17-18(22-16)24-19(4,5)23-17/h6-11,16-18H,1-2,12-13H2,3-5H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 330.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 101139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).