(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C26H29NO8 — CID 102482726

IUPAC(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCOc1ccc(/C(=C2/O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H29NO8/c1-25(2)31-14-19(33-25)21-23-24(35-26(3,4)34-23)22(32-21)20(15-9-11-18(30-5)12-10-15)16-7-6-8-17(13-16)27(28)29/h6-13,19,21,23-24H,14H2,1-5H3/b22-20-/t19-,21+,23-,24+/m1/s1
InChIKeyMCNFEKSNYPUUIV-DLPPJFMRSA-N
MW483.52 g/mol
LogP4.43
Rot. Bonds5

About (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 102482726) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID102482726
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCOc1ccc(/C(=C2/O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H29NO8/c1-25(2)31-14-19(33-25)21-23-24(35-26(3,4)34-23)22(32-21)20(15-9-11-18(30-5)12-10-15)16-7-6-8-17(13-16)27(28)29/h6-13,19,21,23-24H,14H2,1-5H3/b22-20-/t19-,21+,23-,24+/m1/s1
InChIKeyMCNFEKSNYPUUIV-DLPPJFMRSA-N
XLogP4.43
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Related Compounds

methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
CID 56925420
methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
CID 56925421
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]ethanol
CID 56926760
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
(3aR,4R,6S,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(3,4-dinitrophenoxy)-2,2-dimethyl-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585344
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
[(4aR,7R,7aS)-6-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzenesulfonate
CID 131884478
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146

Frequently Asked Questions

What is the IUPAC name of (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 102482726) is (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is COc1ccc(/C(=C2/O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is MCNFEKSNYPUUIV-DLPPJFMRSA-N. The full InChI is InChI=1S/C26H29NO8/c1-25(2)31-14-19(33-25)21-23-24(35-26(3,4)34-23)22(32-21)20(15-9-11-18(30-5)12-10-15)16-7-6-8-17(13-16)27(28)29/h6-13,19,21,23-24H,14H2,1-5H3/b22-20-/t19-,21+,23-,24+/m1/s1.
What are the key properties of (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 483.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 102482726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).