(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C25H39BrO5 — CID 46846116

IUPAC(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCCCCCCCCCCC#C/C(Br)=C1/O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H39BrO5/c1-6-7-8-9-10-11-12-13-14-15-16-18(26)20-22-23(31-25(4,5)30-22)21(28-20)19-17-27-24(2,3)29-19/h19,21-23H,6-14,17H2,1-5H3/b20-18-/t19-,21-,22-,23+/m1/s1
InChIKeyHYISZOIRBAIWTM-XROJQQNBSA-N
MW499.49 g/mol
LogP6.20
Rot. Bonds9

About (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 46846116) has the molecular formula C25H39BrO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID46846116
Molecular FormulaC25H39BrO5
Molecular Weight499.49 g/mol
Exact Mass498.20
IUPAC Name(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCCCCCCCCCCC#C/C(Br)=C1/O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H39BrO5/c1-6-7-8-9-10-11-12-13-14-15-16-18(26)20-22-23(31-25(4,5)30-22)21(28-20)19-17-27-24(2,3)29-19/h19,21-23H,6-14,17H2,1-5H3/b20-18-/t19-,21-,22-,23+/m1/s1
InChIKeyHYISZOIRBAIWTM-XROJQQNBSA-N
XLogP6.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 134882708
methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate
CID 56925313
(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
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
CID 21178118
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
(1R,2S,6S,7Z,9R)-4,4,12,12-tetramethyl-7-propylidene-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 102387285
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
(4S)-2,2-dimethyl-4-[(E)-oct-1-en-3-ynyl]-1,3-dioxolane
CID 101369071
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 46846116) is (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CCCCCCCCCCC#C/C(Br)=C1/O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is HYISZOIRBAIWTM-XROJQQNBSA-N. The full InChI is InChI=1S/C25H39BrO5/c1-6-7-8-9-10-11-12-13-14-15-16-18(26)20-22-23(31-25(4,5)30-22)21(28-20)19-17-27-24(2,3)29-19/h19,21-23H,6-14,17H2,1-5H3/b20-18-/t19-,21-,22-,23+/m1/s1.
What are the key properties of (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 499.49 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 46846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).