2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate

C29H38O7 — CID 117070762

IUPAC2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(/C=C/C12CCC(CC1=O)C2(C)C)OCc1ccccc1
InChIInChI=1S/C29H38O7/c1-19(30)32-16-12-23-29(33-18-20-9-7-6-8-10-20,24-25(34-23)36-27(4,5)35-24)15-14-28-13-11-21(17-22(28)31)26(28,2)3/h6-10,14-15,21,23-25H,11-13,16-18H2,1-5H3/b15-14+/t21?,23-,24+,25-,28?,29-/m1/s1
InChIKeyTUGYVTUKLUZLQF-KSNYAITMSA-N
MW498.62 g/mol
LogP4.72
Rot. Bonds8

About 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate

2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate (PubChem CID 117070762) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate
PubChem CID117070762
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(/C=C/C12CCC(CC1=O)C2(C)C)OCc1ccccc1
InChIInChI=1S/C29H38O7/c1-19(30)32-16-12-23-29(33-18-20-9-7-6-8-10-20,24-25(34-23)36-27(4,5)35-24)15-14-28-13-11-21(17-22(28)31)26(28,2)3/h6-10,14-15,21,23-25H,11-13,16-18H2,1-5H3/b15-14+/t21?,23-,24+,25-,28?,29-/m1/s1
InChIKeyTUGYVTUKLUZLQF-KSNYAITMSA-N
XLogP4.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate with MolForge

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Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(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
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
(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
4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate
CID 10005201
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
(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
(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
CID 101001366
(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
(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
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
(1R,2R,6R,8R,11R)-1,4,4-trimethyl-11-phenylmethoxy-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridec-9-ene
CID 15545581

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate?
The IUPAC name of 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate (CID 117070762) is 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate.
What is the SMILES notation for 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate?
The canonical SMILES for 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate is CC(=O)OCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(/C=C/C12CCC(CC1=O)C2(C)C)OCc1ccccc1.
What is the InChIKey of 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate?
The InChIKey is TUGYVTUKLUZLQF-KSNYAITMSA-N. The full InChI is InChI=1S/C29H38O7/c1-19(30)32-16-12-23-29(33-18-20-9-7-6-8-10-20,24-25(34-23)36-27(4,5)35-24)15-14-28-13-11-21(17-22(28)31)26(28,2)3/h6-10,14-15,21,23-25H,11-13,16-18H2,1-5H3/b15-14+/t21?,23-,24+,25-,28?,29-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate?
2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate has a molecular weight of 498.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,6aR)-6-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl acetate is sourced from PubChem (CID 117070762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).